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

• ChemBase编号: 747250
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NCCc1c[nH]cn1)C
• InChI: InChI=1S/C16H24N6O/c1-12(2)21-6-3-7-22-14(10-21)8-15(20-22)16(23)18-5-4-13-9-17-11-19-13/h8-9,11-12H,3-7,10H2,1-2H3,(H,17,19)(H,18,23)
• InChIKey: NGMVNTCZYVLRNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-5-isopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.056567
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5119379
• LogD (pH = 7.4): -0.1211029
• Log P: 0.30897593
• 摩尔折射率: 100.7931 cm^3
• 极化性: 33.68836 Å^3
• 极化表面积: 78.84 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: 2
• Log P: -0.12
• LOG S: -2.72
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5