N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 854449
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCCc1c(n(nc1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C17H25N5O/c1-4-22-12(3)13(11(2)21-22)9-10-18-17(23)16-14-7-5-6-8-15(14)19-20-16/h4-10H2,1-3H3,(H,18,23)(H,19,20)
• InChIKey: DNRQIVVILGCUOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.061198
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0803382
• LogD (pH = 7.4): 2.0826478
• Log P: 2.082678
• 摩尔折射率: 103.623 cm^3
• 极化性: 33.682945 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.81
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5