5-methyl-1-propyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 696587
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C17H25N5O/c1-3-10-22-12(2)14(11-19-22)17(23)18-9-8-16-13-6-4-5-7-15(13)20-21-16/h11H,3-10H2,1-2H3,(H,18,23)(H,20,21)
• InChIKey: RHSXHVHBDQCHBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-propyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-1-propyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-methyl-1-propyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.7630825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8881768
• LogD (pH = 7.4): 1.8890902
• Log P: 1.8891021
• 摩尔折射率: 103.4601 cm^3
• 极化性: 33.757183 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.87
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6