N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-1-benzofuran-5-carboxamide

• ChemBase编号: 521656
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CNC(=O)c1cc2cc(oc2cc1)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C21H19N3O3/c1-13-9-16-10-15(5-8-19(16)27-13)21(25)22-11-17-12-23-24-20(17)14-3-6-18(26-2)7-4-14/h3-10,12H,11H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: ZBLKHUQPSLNUCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-1-benzofuran-5-carboxamide
• 别名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.289243
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3101778
• LogD (pH = 7.4): 3.3103068
• Log P: 3.3103085
• 摩尔折射率: 103.5513 cm^3
• 极化性: 41.01957 Å^3
• 极化表面积: 80.15 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: 3.68
• LOG S: -4.98
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 5