methyl 5-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 497290
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1Cc2n(nc(c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1cc2n(n1)CCCN(C2)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C18H22N4O4/c1-10-15(11(2)19-16(10)12(3)23)17(24)21-6-5-7-22-13(9-21)8-14(20-22)18(25)26-4/h8,19H,5-7,9H2,1-4H3
• InChIKey: RVFYWCXVAHAZSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.459134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69184977
• LogD (pH = 7.4): 0.6918468
• Log P: 0.69185007
• 摩尔折射率: 108.103 cm^3
• 极化性: 35.69525 Å^3
• 极化表面积: 97.29 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: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.79
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 4