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

• ChemBase编号: 720820
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1c(c(C(=O)NCc2c(n[nH]c2)c2ccc(cc2)OC)cnc1C1CC1)O
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C19H19N5O3/c1-27-14-6-4-11(5-7-14)16-13(9-22-24-16)8-21-18(25)15-10-20-17(12-2-3-12)23-19(15)26/h4-7,9-10,12H,2-3,8H2,1H3,(H,21,25)(H,22,24)(H,20,23,26)
• InChIKey: MTUIGWFSKBPYBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.890291
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.1609337
• LogD (pH = 7.4): 3.1609302
• Log P: 3.1610682
• 摩尔折射率: 100.5428 cm^3
• 极化性: 38.412804 Å^3
• 极化表面积: 113.02 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: 6
• 质子供体: 3
• Log P: 1.69
• LOG S: -3.31
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 6