N-(4-butanamido-3-methoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 616244
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)Nc1cc(c(NC(=O)CCC)cc1)OC
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1OC)NC(=O)c1[nH]nc2c1CC(C)CC2
• InChI: InChI=1S/C20H26N4O3/c1-4-5-18(25)22-16-9-7-13(11-17(16)27-3)21-20(26)19-14-10-12(2)6-8-15(14)23-24-19/h7,9,11-12H,4-6,8,10H2,1-3H3,(H,21,26)(H,22,25)(H,23,24)
• InChIKey: MVUYDRFBPSDHNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-butanamido-3-methoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-(4-butanamido-3-methoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-[4-(butyrylamino)-3-methoxyphenyl]-5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.058871
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.1275742
• LogD (pH = 7.4): 3.1267197
• Log P: 3.1276486
• 摩尔折射率: 107.3175 cm^3
• 极化性: 39.1732 Å^3
• 极化表面积: 96.11 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: 3
• Log P: 3.1
• LOG S: -4.54
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 6