5-(4-chloro-1H-pyrazole-3-carbonyl)-N-cyclopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 568940
• 分子式: C15H17ClN6O2
• 平均质量: 348.78748
• 单一同位素质量: 348.11015149
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(c[nH]n1)Cl)CCC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cc2n(n1)CCCN(C2)C(=O)c1n[nH]cc1Cl)NC1CC1
• InChI: InChI=1S/C15H17ClN6O2/c16-11-7-17-19-13(11)15(24)21-4-1-5-22-10(8-21)6-12(20-22)14(23)18-9-2-3-9/h6-7,9H,1-5,8H2,(H,17,19)(H,18,23)
• InChIKey: RJCOFZOUOGDHHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-1H-pyrazole-3-carbonyl)-N-cyclopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-(4-chloro-1H-pyrazole-3-carbonyl)-N-cyclopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-N-cyclopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.089069
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45180517
• LogD (pH = 7.4): 0.45093644
• Log P: 0.45181754
• 摩尔折射率: 100.1542 cm^3
• 极化性: 32.730083 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.29
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 3