N-[3-methoxy-4-(3-methylbutanamido)phenyl]-1H-indazole-3-carboxamide

• ChemBase编号: 720458
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(n[nH]c2c1cccc2)C(=O)Nc1cc(c(NC(=O)CC(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)CC(C)C)NC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N4O3/c1-12(2)10-18(25)22-16-9-8-13(11-17(16)27-3)21-20(26)19-14-6-4-5-7-15(14)23-24-19/h4-9,11-12H,10H2,1-3H3,(H,21,26)(H,22,25)(H,23,24)
• InChIKey: RXGARVUSOCQHBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methoxy-4-(3-methylbutanamido)phenyl]-1H-indazole-3-carboxamide
• IUPAC传统名: N-[3-methoxy-4-(3-methylbutanamido)phenyl]-1H-indazole-3-carboxamide
• 别名: N-{3-methoxy-4-[(3-methylbutanoyl)amino]phenyl}-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.829268
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.2861855
• LogD (pH = 7.4): 3.2846322
• Log P: 3.2862055
• 摩尔折射率: 106.3373 cm^3
• 极化性: 40.18337 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: 2.91
• LOG S: -4.36
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 6