5-acetyl-N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 473816
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C19H25N5O3/c1-11-17(12(2)21-18(11)13(3)25)19(27)20-9-15-8-16-10-23(14(4)26)6-5-7-24(16)22-15/h8,21H,5-7,9-10H2,1-4H3,(H,20,27)
• InChIKey: VTOPLUYUAHATIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.506393
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4714191
• LogD (pH = 7.4): -0.47142047
• Log P: -0.47139028
• 摩尔折射率: 113.8447 cm^3
• 极化性: 37.961456 Å^3
• 极化表面积: 100.09 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: 2
• Log P: 0.23
• LOG S: -3.42
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 4