N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 613750
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)c1nn2c(c1)CN(CCC2)C)C
• InChI: InChI=1S/C18H25N5O2/c1-12-8-13(2)20-18(25-4)15(12)10-19-17(24)16-9-14-11-22(3)6-5-7-23(14)21-16/h8-9H,5-7,10-11H2,1-4H3,(H,19,24)
• InChIKey: CIZWWRHNUMZKMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.568786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35680118
• LogD (pH = 7.4): 1.0474538
• Log P: 1.1994838
• 摩尔折射率: 108.7462 cm^3
• 极化性: 36.499405 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.06
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4