N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(morpholin-4-yl)propanamide

• ChemBase编号: 367552
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CCN1CCOCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CCN1CCOCC1
• InChI: InChI=1S/C24H34N4O2/c1-24(2,3)18-7-9-19(10-8-18)28-22-6-4-5-21(20(22)17-25-28)26-23(29)11-12-27-13-15-30-16-14-27/h7-10,17,21H,4-6,11-16H2,1-3H3,(H,26,29)
• InChIKey: KBZHNZLIYZOJTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(morpholin-4-yl)propanamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(morpholin-4-yl)propanamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(4-morpholinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.238464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6112494
• LogD (pH = 7.4): 3.0370066
• Log P: 3.211633
• 摩尔折射率: 120.419 cm^3
• 极化性: 46.837814 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: 4.07
• LOG S: -4.59
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6