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

• ChemBase编号: 590569
• 分子式: C16H19ClN6O2
• 平均质量: 362.81406
• 单一同位素质量: 362.12580156
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)NC3CC3)CC2)n(ncc1Cl)CC
• Canonical SMILES: CCn1ncc(c1C(=O)N1CCn2c(C1)cc(n2)C(=O)NC1CC1)Cl
• InChI: InChI=1S/C16H19ClN6O2/c1-2-22-14(12(17)8-18-22)16(25)21-5-6-23-11(9-21)7-13(20-23)15(24)19-10-3-4-10/h7-8,10H,2-6,9H2,1H3,(H,19,24)
• InChIKey: NREWSVACKWFMDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.16653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40648985
• LogD (pH = 7.4): 0.40649253
• Log P: 0.40649262
• 摩尔折射率: 115.5029 cm^3
• 极化性: 34.477108 Å^3
• 极化表面积: 85.05 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: 0.67
• LOG S: -2.41
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4