N-[2-(adamantan-1-yl)ethyl]-N,1-dimethyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 387122
• 分子式: C26H40N4O
• 平均质量: 424.622
• 单一同位素质量: 424.32021192
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(CCC12CC3CC(C2)CC(C1)C3)C)C(=O)N1CCCC1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N1CCCC1)CCC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C26H40N4O/c1-28(10-7-26-15-18-11-19(16-26)13-20(12-18)17-26)21-5-6-23-22(14-21)24(27-29(23)2)25(31)30-8-3-4-9-30/h18-21H,3-17H2,1-2H3
• InChIKey: AJPJYRPIUWZPAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(adamantan-1-yl)ethyl]-N,1-dimethyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(adamantan-1-yl)ethyl]-N,1-dimethyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[2-(1-adamantyl)ethyl]-N,1-dimethyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.356732
• LogD (pH = 7.4): 1.636274
• Log P: 3.7436728
• 摩尔折射率: 136.8517 cm^3
• 极化性: 48.13739 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.62
• LOG S: -5.5
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5