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

• ChemBase编号: 672125
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CCc1ncccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CCc1ccccn1
• InChI: InChI=1S/C25H30N4O/c1-25(2,3)18-10-13-20(14-11-18)29-23-9-6-8-22(21(23)17-27-29)28-24(30)15-12-19-7-4-5-16-26-19/h4-5,7,10-11,13-14,16-17,22H,6,8-9,12,15H2,1-3H3,(H,28,30)
• InChIKey: HUFOAORVFZTIBH-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-(pyridin-2-yl)propanamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(pyridin-2-yl)propanamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.055549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1905336
• LogD (pH = 7.4): 4.236158
• Log P: 4.2367744
• 摩尔折射率: 119.9583 cm^3
• 极化性: 46.693943 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 4.17
• LOG S: -7.13
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6