N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-(4-methylphenyl)cyclopropane-1-carboxamide

• ChemBase编号: 837330
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C1(CC1)(C(=O)NCc1nn2c(c1)CN(C(=O)C)CCC2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C21H26N4O2/c1-15-4-6-17(7-5-15)21(8-9-21)20(27)22-13-18-12-19-14-24(16(2)26)10-3-11-25(19)23-18/h4-7,12H,3,8-11,13-14H2,1-2H3,(H,22,27)
• InChIKey: DYJLBFOEQKRUDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-(4-methylphenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-(4-methylphenyl)cyclopropane-1-carboxamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1-(4-methylphenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.868563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3869274
• LogD (pH = 7.4): 1.3869553
• Log P: 1.3869557
• 摩尔折射率: 114.9806 cm^3
• 极化性: 39.705097 Å^3
• 极化表面积: 67.23 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: 0.64
• LOG S: -2.42
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4