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

• ChemBase编号: 351419
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NC(Cn1cncc1)C(C)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NC(C(C)C)Cn1cncc1
• InChI: InChI=1S/C17H26N6O/c1-13(2)16(11-22-8-5-18-12-22)19-17(24)15-9-14-10-21(3)6-4-7-23(14)20-15/h5,8-9,12-13,16H,4,6-7,10-11H2,1-3H3,(H,19,24)
• InChIKey: JBFQDRQLDHOJDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3-methylbutan-2-yl]-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3-methylbutan-2-yl]-5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2-methylpropyl]-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: 14.144768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2391065
• LogD (pH = 7.4): 0.6033326
• Log P: 0.8221024
• 摩尔折射率: 105.236 cm^3
• 极化性: 35.526344 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.08
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5