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

• ChemBase编号: 403267
• 分子式: C27H42N4O2
• 平均质量: 454.64798
• 单一同位素质量: 454.3307766
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(CCC12CC3CC(C2)CC(C1)C3)C)C(=O)N1CCOCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(CCC12CC3CC(C2)CC(C1)C3)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C27H42N4O2/c1-3-31-24-5-4-22(15-23(24)25(28-31)26(32)30-8-10-33-11-9-30)29(2)7-6-27-16-19-12-20(17-27)14-21(13-19)18-27/h19-22H,3-18H2,1-2H3
• InChIKey: XGMXDZTWUWOXLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(adamantan-1-yl)ethyl]-1-ethyl-N-methyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(adamantan-1-yl)ethyl]-1-ethyl-N-methyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[2-(1-adamantyl)ethyl]-1-ethyl-N-methyl-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: 0
• LogD (pH = 5.5): 0.08984734
• LogD (pH = 7.4): 1.371267
• Log P: 3.4761827
• 摩尔折射率: 143.1338 cm^3
• 极化性: 50.672806 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.64
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5