3-[(1,3-dimethyl-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: 401666
• 分子式: C23H29N5O4
• 平均质量: 439.50746
• 单一同位素质量: 439.22195443
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(nn(c1)C)C)CC2)C(=O)NC(c1occc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NC(c1ccco1)C)CCN(CC2)Cc1cn(nc1C)C
• InChI: InChI=1S/C23H29N5O4/c1-15-17(13-26(3)25-15)14-27-8-7-18-22(20(31-4)12-21(29)28(18)10-9-27)23(30)24-16(2)19-6-5-11-32-19/h5-6,11-13,16H,7-10,14H2,1-4H3,(H,24,30)
• InChIKey: CPRBYCQVYCPQJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,3-dimethyl-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-[(1,3-dimethylpyrazol-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-[(1,3-dimethyl-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: 12.823469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5167139
• LogD (pH = 7.4): -0.117740385
• Log P: 0.043481316
• 摩尔折射率: 133.8194 cm^3
• 极化性: 45.6277 Å^3
• 极化表面积: 92.84 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: 7
• 质子供体: 1
• Log P: 1.1
• LOG S: -4.06
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 5