N-cyclopropyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 673482
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(c(cc2)O)OC)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: COc1cc(ccc1O)CN(C(=O)c1[nH]nc(c1)c1cccn1C)C1CC1
• InChI: InChI=1S/C20H22N4O3/c1-23-9-3-4-17(23)15-11-16(22-21-15)20(26)24(14-6-7-14)12-13-5-8-18(25)19(10-13)27-2/h3-5,8-11,14,25H,6-7,12H2,1-2H3,(H,21,22)
• InChIKey: SWZNZVGFBDVXPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-cyclopropyl-N-(4-hydroxy-3-methoxybenzyl)-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.23967
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4807734
• LogD (pH = 7.4): 2.47474
• Log P: 2.4808614
• 摩尔折射率: 103.0598 cm^3
• 极化性: 39.73849 Å^3
• 极化表面积: 83.38 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: 2
• Log P: 0.49
• LOG S: -2.29
• 极化表面积: 83.38 Å^2
• 可自由旋转的化学键: 6