2-{[(4-acetylphenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 430720
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12n(nc(c1)CNC(=O)c1ccc(C(=O)C)cc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(cc1)C(=O)C)N(C)C
• InChI: InChI=1S/C20H25N5O3/c1-14(26)15-5-7-16(8-6-15)19(27)21-12-17-11-18-13-24(20(28)23(2)3)9-4-10-25(18)22-17/h5-8,11H,4,9-10,12-13H2,1-3H3,(H,21,27)
• InChIKey: UTBPRMRJIDHIJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-acetylphenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{[(4-acetylphenyl)formamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(4-acetylbenzoyl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.188396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07048008
• LogD (pH = 7.4): -0.07045204
• Log P: -0.07045162
• 摩尔折射率: 117.4876 cm^3
• 极化性: 39.67495 Å^3
• 极化表面积: 87.54 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.61
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4