1-(cyclohexylmethyl)-N-methyl-5-{[2-(methylsulfanyl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 464866
• 分子式: C19H32N4OS
• 平均质量: 364.54858
• 单一同位素质量: 364.22968266
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCCSC)C(=O)NC
• Canonical SMILES: CSCCNC1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)NC
• InChI: InChI=1S/C19H32N4OS/c1-20-19(24)18-16-12-15(21-10-11-25-2)8-9-17(16)23(22-18)13-14-6-4-3-5-7-14/h14-15,21H,3-13H2,1-2H3,(H,20,24)
• InChIKey: PIOJQURUVVKRLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-methyl-5-{[2-(methylsulfanyl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-methyl-5-{[2-(methylsulfanyl)ethyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-methyl-5-{[2-(methylthio)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.18646
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.22573546
• LogD (pH = 7.4): 0.9773364
• Log P: 2.9232528
• 摩尔折射率: 117.0507 cm^3
• 极化性: 40.493343 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.11
• LOG S: -5.07
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6