1-({[1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}methyl)cyclohexan-1-ol

• ChemBase编号: 588902
• 分子式: C23H38N4O3
• 平均质量: 418.57282
• 单一同位素质量: 418.2943911
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCC1(O)CCCCC1)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCC1(O)CCCCC1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C23H38N4O3/c1-17(2)15-27-20-7-6-18(24-16-23(29)8-4-3-5-9-23)14-19(20)21(25-27)22(28)26-10-12-30-13-11-26/h17-18,24,29H,3-16H2,1-2H3
• InChIKey: YPDFVDCARVMXMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}methyl)cyclohexan-1-ol
• IUPAC传统名: 1-({[1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]amino}methyl)cyclohexan-1-ol
• 别名: 1-({[1-isobutyl-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}methyl)cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.421446
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8797999
• LogD (pH = 7.4): 0.18270472
• Log P: 2.2990165
• 摩尔折射率: 129.0913 cm^3
• 极化性: 45.397434 Å^3
• 极化表面积: 79.62 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: 6
• 质子供体: 2
• Log P: 1.82
• LOG S: -4.22
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5