N-(adamantan-1-yl)-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 384658
• 分子式: C26H40N4O2
• 平均质量: 440.6214
• 单一同位素质量: 440.31512654
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NC12CC3CC(C1)CC(C2)C3)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NC12CC3CC(C2)CC(C1)C3)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C26H40N4O2/c1-17(2)16-30-23-4-3-21(27-26-13-18-9-19(14-26)11-20(10-18)15-26)12-22(23)24(28-30)25(31)29-5-7-32-8-6-29/h17-21,27H,3-16H2,1-2H3
• InChIKey: UAASDBIGCLRQPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-yl)-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(adamantan-1-yl)-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-1-adamantyl-1-isobutyl-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1273386
• LogD (pH = 7.4): 0.6205161
• Log P: 3.3574858
• 摩尔折射率: 137.512 cm^3
• 极化性: 48.83245 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -5.02
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4