5-(cyclohexylamino)-1-(cyclohexylmethyl)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 622086
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NC1CCCCC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NC1CCCCC1)CC1CCCCC1)C
• InChI: InChI=1S/C23H38N4O/c1-26(2)23(28)22-20-15-19(24-18-11-7-4-8-12-18)13-14-21(20)27(25-22)16-17-9-5-3-6-10-17/h17-19,24H,3-16H2,1-2H3
• InChIKey: LMFDIBFWXWHDTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclohexylamino)-1-(cyclohexylmethyl)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(cyclohexylamino)-1-(cyclohexylmethyl)-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(cyclohexylamino)-1-(cyclohexylmethyl)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9307112
• LogD (pH = 7.4): 1.5675968
• Log P: 4.1538305
• 摩尔折射率: 125.8357 cm^3
• 极化性: 44.06965 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.33
• LOG S: -5.59
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5