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

• ChemBase编号: 659419
• 分子式: C28H40N4O2
• 平均质量: 464.6428
• 单一同位素质量: 464.31512654
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCC1(c2ccccc2)CCCCC1)C(=O)N1CCOCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCC1(CCCCC1)c1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C28H40N4O2/c1-2-15-32-25-12-11-23(20-24(25)26(30-32)27(33)31-16-18-34-19-17-31)29-21-28(13-7-4-8-14-28)22-9-5-3-6-10-22/h3,5-6,9-10,23,29H,2,4,7-8,11-21H2,1H3
• InChIKey: GHSAQSNAUVGURG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(morpholine-4-carbonyl)-N-[(1-phenylcyclohexyl)methyl]-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(morpholine-4-carbonyl)-N-[(1-phenylcyclohexyl)methyl]-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(4-morpholinylcarbonyl)-N-[(1-phenylcyclohexyl)methyl]-1-propyl-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): 1.3089027
• LogD (pH = 7.4): 2.0215652
• Log P: 4.5271945
• 摩尔折射率: 147.6617 cm^3
• 极化性: 52.436863 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.93
• LOG S: -6.03
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5