2-{[2-(1H-imidazol-1-yl)propanamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 820160
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c12n(nc(c1)CNC(=O)C(n1cncc1)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(C(n1cncc1)C)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C17H25N7O2/c1-13(23-8-5-18-12-23)16(25)19-10-14-9-15-11-22(17(26)21(2)3)6-4-7-24(15)20-14/h5,8-9,12-13H,4,6-7,10-11H2,1-3H3,(H,19,25)
• InChIKey: RYMBKFIBKWIINT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(1H-imidazol-1-yl)propanamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{[2-(imidazol-1-yl)propanamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-({[2-(1H-imidazol-1-yl)propanoyl]amino}methyl)-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2822485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6539509
• LogD (pH = 7.4): -1.1899759
• Log P: -1.1337285
• 摩尔折射率: 108.2586 cm^3
• 极化性: 36.676453 Å^3
• 极化表面积: 88.29 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: 4
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.35
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 4