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

• ChemBase编号: 592573
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CCNC(=O)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(c(c1)C)C)CCNC(=O)C
• InChI: InChI=1S/C20H26N4O2/c1-13-7-8-16(11-14(13)2)24-19-6-4-5-18(17(19)12-22-24)23-20(26)9-10-21-15(3)25/h7-8,11-12,18H,4-6,9-10H2,1-3H3,(H,21,25)(H,23,26)
• InChIKey: QJXCKPMHZPMPJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-acetamidopropanamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-acetamidopropanamide
• 别名: N~3~-acetyl-N~1~-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.188771
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9150574
• LogD (pH = 7.4): 1.9151372
• Log P: 1.9151382
• 摩尔折射率: 102.1355 cm^3
• 极化性: 39.10896 Å^3
• 极化表面积: 76.02 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: 2.21
• LOG S: -4.95
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5