5-(cyclohexylamino)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 350324
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1CCCCC1)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NC1CCCCC1)C)NCc1cccs1
• InChI: InChI=1S/C20H28N4OS/c1-24-18-10-9-15(22-14-6-3-2-4-7-14)12-17(18)19(23-24)20(25)21-13-16-8-5-11-26-16/h5,8,11,14-15,22H,2-4,6-7,9-10,12-13H2,1H3,(H,21,25)
• InChIKey: CULCGQMAKFDERF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclohexylamino)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(cyclohexylamino)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(cyclohexylamino)-1-methyl-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.126121
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.23000608
• LogD (pH = 7.4): 0.8651597
• Log P: 3.4532256
• 摩尔折射率: 116.6965 cm^3
• 极化性: 40.15855 Å^3
• 极化表面积: 58.95 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: 4
• 质子供体: 2
• Log P: 3.66
• LOG S: -5.59
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5