N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(4-methoxyphenyl)propanamide

• ChemBase编号: 584354
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: n1(c2c(cn1)C(NC(=O)CCc1ccc(cc1)OC)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: COc1ccc(cc1)CCC(=O)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C25H29N3O2/c1-17-6-4-8-23(18(17)2)28-24-9-5-7-22(21(24)16-26-28)27-25(29)15-12-19-10-13-20(30-3)14-11-19/h4,6,8,10-11,13-14,16,22H,5,7,9,12,15H2,1-3H3,(H,27,29)
• InChIKey: QFRNZWXKVKRYJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(4-methoxyphenyl)propanamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(4-methoxyphenyl)propanamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(4-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.466897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9045653
• LogD (pH = 7.4): 4.904645
• Log P: 4.904646
• 摩尔折射率: 120.4187 cm^3
• 极化性: 46.345512 Å^3
• 极化表面积: 56.15 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: 4.71
• LOG S: -6.69
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5