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

• ChemBase编号: 348821
• 分子式: C24H27N5O4S
• 平均质量: 481.56728
• 单一同位素质量: 481.17837537
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1cc(n[nH]1)C1CC1)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1ccsc1)C)CCN(CC2)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C24H27N5O4S/c1-27(13-15-6-10-34-14-15)24(32)22-19-5-7-28(8-9-29(19)21(30)12-20(22)33-2)23(31)18-11-17(25-26-18)16-3-4-16/h6,10-12,14,16H,3-5,7-9,13H2,1-2H3,(H,25,26)
• InChIKey: RQWIBXWKOUBNBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6860285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.503376
• LogD (pH = 7.4): 0.5013064
• Log P: 0.5034946
• 摩尔折射率: 131.402 cm^3
• 极化性: 48.136127 Å^3
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -5.31
• 极化表面积: 100.53 Å^2
• 可自由旋转的化学键: 5