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

• ChemBase编号: 420177
• 分子式: C27H38N4O2
• 平均质量: 450.61622
• 单一同位素质量: 450.29947648
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1(c2ccccc2)CCCCC1)C(=O)N1CCOCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1(CCCCC1)c1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C27H38N4O2/c1-2-31-24-12-11-22(19-23(24)25(29-31)26(32)30-15-17-33-18-16-30)28-20-27(13-7-4-8-14-27)21-9-5-3-6-10-21/h3,5-6,9-10,22,28H,2,4,7-8,11-20H2,1H3
• InChIKey: YHYYDONQDJOPOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(morpholine-4-carbonyl)-N-[(1-phenylcyclohexyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-3-(morpholine-4-carbonyl)-N-[(1-phenylcyclohexyl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-3-(4-morpholinylcarbonyl)-N-[(1-phenylcyclohexyl)methyl]-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): 0.7863736
• LogD (pH = 7.4): 1.4989393
• Log P: 4.004672
• 摩尔折射率: 143.1377 cm^3
• 极化性: 50.594727 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 3.4
• LOG S: -5.62
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5