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

• ChemBase编号: 528137
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: n1(c2c(cn1)C(NC(=O)CCc1c3c(n[nH]1)CCCC3)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(C)cc(c1)C)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C25H31N5O/c1-16-12-17(2)14-18(13-16)30-24-9-5-8-21(20(24)15-26-30)27-25(31)11-10-23-19-6-3-4-7-22(19)28-29-23/h12-15,21H,3-11H2,1-2H3,(H,27,31)(H,28,29)
• InChIKey: XPOWZJQQQNJICH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.324694
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4557986
• LogD (pH = 7.4): 4.456753
• Log P: 4.456765
• 摩尔折射率: 124.7328 cm^3
• 极化性: 47.10302 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.82
• LOG S: -7.41
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5