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

• ChemBase编号: 748580
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• 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/C23H32N4O/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/h3,5-6,9-10,18-19,24H,4,7-8,11-16H2,1-2H3
• InChIKey: NDUOSAXVKVBCQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-(cyclohexylamino)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-5-(cyclohexylamino)-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-5-(cyclohexylamino)-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): 0.5410039
• LogD (pH = 7.4): 1.1796582
• Log P: 3.7640202
• 摩尔折射率: 124.7033 cm^3
• 极化性: 43.344986 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: 2.24
• LOG S: -5.19
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5