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

• ChemBase编号: 675875
• 分子式: C25H36N4O
• 平均质量: 408.57954
• 单一同位素质量: 408.28891179
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NC1CCCCCCC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NC1CCCCCCC1)Cc1ccccc1)C
• InChI: InChI=1S/C25H36N4O/c1-28(2)25(30)24-22-17-21(26-20-13-9-4-3-5-10-14-20)15-16-23(22)29(27-24)18-19-11-7-6-8-12-19/h6-8,11-12,20-21,26H,3-5,9-10,13-18H2,1-2H3
• InChIKey: PHRQSSJEZAVXBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-(cyclooctylamino)-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-5-(cyclooctylamino)-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-5-(cyclooctylamino)-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): 1.4268327
• LogD (pH = 7.4): 2.0042908
• Log P: 4.6531577
• 摩尔折射率: 133.9053 cm^3
• 极化性: 47.03202 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: 3.36
• LOG S: -5.56
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5