3-cyclohexyl-N-[(1-ethyl-1H-indazol-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 351730
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1nn(c2c1cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H25N5O/c1-2-25-18-11-7-6-10-15(18)17(24-25)13-21-20(26)16-12-22-23-19(16)14-8-4-3-5-9-14/h6-7,10-12,14H,2-5,8-9,13H2,1H3,(H,21,26)(H,22,23)
• InChIKey: LDCYEWNQPCUVAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[(1-ethyl-1H-indazol-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[(1-ethylindazol-3-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[(1-ethyl-1H-indazol-3-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.3048315
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2059875
• LogD (pH = 7.4): 3.2055717
• Log P: 3.2061095
• 摩尔折射率: 113.5843 cm^3
• 极化性: 39.562874 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: 4.23
• LOG S: -5.38
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5