N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide

• ChemBase编号: 851807
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CCc1c(onc1C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CCc1c(C)noc1C
• InChI: InChI=1S/C25H32N4O2/c1-16-20(17(2)31-28-16)13-14-24(30)27-22-7-6-8-23-21(22)15-26-29(23)19-11-9-18(10-12-19)25(3,4)5/h9-12,15,22H,6-8,13-14H2,1-5H3,(H,27,30)
• InChIKey: LPOMSZLVAGMEKI-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-(dimethyl-1,2-oxazol-4-yl)propanamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(3,5-dimethyl-4-isoxazolyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.859545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2758727
• LogD (pH = 7.4): 4.2760057
• Log P: 4.2760077
• 摩尔折射率: 123.7222 cm^3
• 极化性: 47.077187 Å^3
• 极化表面积: 72.95 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: 3.86
• LOG S: -7.29
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6