3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-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: 475814
• 分子式: C23H29N5O3S
• 平均质量: 455.57306
• 单一同位素质量: 455.19911081
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(n(nc1)C)C)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscc1)C)CCN(CC2)Cc1cnn(c1C)C
• InChI: InChI=1S/C23H29N5O3S/c1-16-18(12-24-26(16)3)14-27-7-5-19-22(20(31-4)11-21(29)28(19)9-8-27)23(30)25(2)13-17-6-10-32-15-17/h6,10-12,15H,5,7-9,13-14H2,1-4H3
• InChIKey: GFKSZJFPHIAEJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-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-[(1,5-dimethylpyrazol-4-yl)methyl]-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-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.95034516
• LogD (pH = 7.4): 0.46810764
• Log P: 0.6389688
• 摩尔折射率: 139.5704 cm^3
• 极化性: 47.40937 Å^3
• 极化表面积: 70.91 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: 6
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.97
• 极化表面积: 72.6 Å^2
• 可自由旋转的化学键: 5