2-{[3-(1H-imidazol-1-yl)butanamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 615142
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c12n(nc(c1)CNC(=O)CC(n1cncc1)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CC(n1cncc1)C)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C18H27N7O2/c1-14(24-8-5-19-13-24)9-17(26)20-11-15-10-16-12-23(18(27)22(2)3)6-4-7-25(16)21-15/h5,8,10,13-14H,4,6-7,9,11-12H2,1-3H3,(H,20,26)
• InChIKey: MIZIQRBQPJFMHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(1H-imidazol-1-yl)butanamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{[3-(imidazol-1-yl)butanamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-({[3-(1H-imidazol-1-yl)butanoyl]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

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.135014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5782086
• LogD (pH = 7.4): -1.1136221
• Log P: -1.0489049
• 摩尔折射率: 112.8829 cm^3
• 极化性: 38.509594 Å^3
• 极化表面积: 88.29 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.79
• 极化表面积: 88.29 Å^2