N-(5-{2-cyano-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-2-methylphenyl)cyclopropanecarboxamide

• ChemBase编号: 566925
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12n(nc(c1)C#N)CCCN(C(=O)c1cc(NC(=O)C3CC3)c(cc1)C)C2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)c1ccc(c(c1)NC(=O)C1CC1)C
• InChI: InChI=1S/C20H21N5O2/c1-13-3-4-15(9-18(13)22-19(26)14-5-6-14)20(27)24-7-2-8-25-17(12-24)10-16(11-21)23-25/h3-4,9-10,14H,2,5-8,12H2,1H3,(H,22,26)
• InChIKey: BPUBSLMUBOVUDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{2-cyano-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-2-methylphenyl)cyclopropanecarboxamide
• IUPAC传统名: N-(5-{2-cyano-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-2-methylphenyl)cyclopropanecarboxamide
• 别名: N-{5-[(2-cyano-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl)carbonyl]-2-methylphenyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.790946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.004881
• LogD (pH = 7.4): 2.0048816
• Log P: 2.0048819
• 摩尔折射率: 113.8727 cm^3
• 极化性: 37.659073 Å^3
• 极化表面积: 91.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.74
• 极化表面积: 91.02 Å^2
• 可自由旋转的化学键: 3