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

• ChemBase编号: 486298
• 分子式: C28H38N4O2
• 平均质量: 462.62692
• 单一同位素质量: 462.29947648
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC1(c2ccccc2)CCCCC1)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC1(CCCCC1)c1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C28H38N4O2/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/h2-3,5-6,9-10,23,29H,1,4,7-8,11-21H2
• InChIKey: SERPXPAFXRDELR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(morpholine-4-carbonyl)-N-[(1-phenylcyclohexyl)methyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(morpholine-4-carbonyl)-N-[(1-phenylcyclohexyl)methyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-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): 1.1609336
• LogD (pH = 7.4): 1.8751848
• Log P: 4.379114
• 摩尔折射率: 147.5518 cm^3
• 极化性: 52.276546 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: 3.64
• LOG S: -5.78
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7