N-[1-(3,4-dimethylphenyl)ethyl]-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 853337
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NC(c1cc(c(cc1)C)C)C
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NC(c1ccc(c(c1)C)C)C)C
• InChI: InChI=1S/C21H30N4O/c1-14(2)24-9-6-10-25-19(13-24)12-20(23-25)21(26)22-17(5)18-8-7-15(3)16(4)11-18/h7-8,11-12,14,17H,6,9-10,13H2,1-5H3,(H,22,26)
• InChIKey: QDIXWQDTFCXZQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dimethylphenyl)ethyl]-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)ethyl]-5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[1-(3,4-dimethylphenyl)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: 14.165786
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5207331
• LogD (pH = 7.4): 3.1744304
• Log P: 3.5523791
• 摩尔折射率: 118.1623 cm^3
• 极化性: 40.388325 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.7
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4