7-(propan-2-yl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 420387
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c12n(c(cc(n1)C(=O)NCc1c(Cn3nccc3)cccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H21N7O/c1-14(2)18-10-17(25-20-22-13-24-27(18)20)19(28)21-11-15-6-3-4-7-16(15)12-26-9-5-8-23-26/h3-10,13-14H,11-12H2,1-2H3,(H,21,28)
• InChIKey: AXGRTWHAEUILKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(propan-2-yl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-[2-(1H-pyrazol-1-ylmethyl)benzyl][1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.889778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6364584
• LogD (pH = 7.4): 2.6365805
• Log P: 2.6365821
• 摩尔折射率: 129.4819 cm^3
• 极化性: 39.411247 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: 1.53
• LOG S: -3.24
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 6