3-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 374655
• 分子式: C24H31N5O4
• 平均质量: 453.53404
• 单一同位素质量: 453.2376045
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(nn(c1)CC)C)CC2)C(=O)NC(c1occc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NC(c1ccco1)C)CCN(CC2)Cc1cn(nc1C)CC
• InChI: InChI=1S/C24H31N5O4/c1-5-28-15-18(16(2)26-28)14-27-9-8-19-23(21(32-4)13-22(30)29(19)11-10-27)24(31)25-17(3)20-7-6-12-33-20/h6-7,12-13,15,17H,5,8-11,14H2,1-4H3,(H,25,31)
• InChIKey: HPECPBJYKYTVPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[1-(furan-2-yl)ethyl]-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[1-(2-furyl)ethyl]-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 12.822576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.122962
• LogD (pH = 7.4): 0.25062698
• Log P: 0.40028927
• 摩尔折射率: 138.568 cm^3
• 极化性: 47.46287 Å^3
• 极化表面积: 92.84 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: 7
• 质子供体: 1
• Log P: 1.63
• LOG S: -4.43
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 5