9-methoxy-N-methyl-3-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 658585
• 分子式: C24H30N6O4S
• 平均质量: 498.5978
• 单一同位素质量: 498.20492447
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1[nH]nc(c1)CC(C)C)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscn1)C)CCN(CC2)C(=O)c1[nH]nc(c1)CC(C)C
• InChI: InChI=1S/C24H30N6O4S/c1-15(2)9-16-10-18(27-26-16)23(32)29-6-5-19-22(20(34-4)11-21(31)30(19)8-7-29)24(33)28(3)12-17-13-35-14-25-17/h10-11,13-15H,5-9,12H2,1-4H3,(H,26,27)
• InChIKey: KMZOFNKZIKDEMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-methyl-3-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-methyl-3-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 9.751712
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.11536051
• LogD (pH = 7.4): 0.113760665
• Log P: 0.11564471
• 摩尔折射率: 135.3597 cm^3
• 极化性: 49.843857 Å^3
• 极化表面积: 111.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.0
• LOG S: -4.69
• 极化表面积: 113.42 Å^2
• 可自由旋转的化学键: 5