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

• ChemBase编号: 571009
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCC(C2)NC1CCCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NC1CCCCC1)CCc1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-24-23(28)22-20-16-19(25-18-10-6-3-7-11-18)12-13-21(20)27(26-22)15-14-17-8-4-2-5-9-17/h2,4-5,8-9,18-19,25H,3,6-7,10-16H2,1H3,(H,24,28)
• InChIKey: NPBMXLWNPCDICJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186403
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6058665
• LogD (pH = 7.4): 1.242413
• Log P: 3.8290052
• 摩尔折射率: 124.5616 cm^3
• 极化性: 43.268394 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.68
• LOG S: -5.63
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6