3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 660852
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c12n(c(c(c(n1)C)CCC(=O)NCc1cc(n3nccc3)ccc1)C)ncn2
• Canonical SMILES: O=C(CCc1c(C)nc2n(c1C)ncn2)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H21N7O/c1-14-18(15(2)27-20(25-14)22-13-24-27)7-8-19(28)21-12-16-5-3-6-17(11-16)26-10-4-9-23-26/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,21,28)
• InChIKey: PWCNPDPQEXQPEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-{[3-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: 3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[3-(1H-pyrazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.125762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8527676
• LogD (pH = 7.4): 1.8528254
• Log P: 1.8528261
• 摩尔折射率: 118.9479 cm^3
• 极化性: 40.28483 Å^3
• 极化表面积: 90.0 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: 1
• Log P: 0.78
• LOG S: -2.6
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 6