2-cyclopropyl-4-hydroxy-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 491913
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c(c(C(=O)NCCc2cn(nc2)c2ccccc2)cnc1C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H19N5O2/c25-18(16-11-21-17(14-6-7-14)23-19(16)26)20-9-8-13-10-22-24(12-13)15-4-2-1-3-5-15/h1-5,10-12,14H,6-9H2,(H,20,25)(H,21,23,26)
• InChIKey: ZRKTXPCLLFYCRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-hydroxy-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-hydroxy-N-[2-(1-phenylpyrazol-4-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-hydroxy-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.898711
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2745037
• LogD (pH = 7.4): 3.2744129
• Log P: 3.274547
• 摩尔折射率: 98.7447 cm^3
• 极化性: 37.059193 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.2
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6