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

• ChemBase编号: 548155
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N(CCn1nccc1)C)C)ncn2
• Canonical SMILES: CN(C(=O)CCc1c(C)nc2n(c1C)ncn2)CCn1cccn1
• InChI: InChI=1S/C16H21N7O/c1-12-14(13(2)23-16(20-12)17-11-19-23)5-6-15(24)21(3)9-10-22-8-4-7-18-22/h4,7-8,11H,5-6,9-10H2,1-3H3
• InChIKey: PZHWAHDNOWZGNI-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-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]propanamide
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-methyl-N-[2-(pyrazol-1-yl)ethyl]propanamide
• 别名: 3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.49565753
• LogD (pH = 7.4): 0.4957898
• Log P: 0.4957915
• 摩尔折射率: 113.8627 cm^3
• 极化性: 33.735836 Å^3
• 极化表面积: 81.21 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: 0
• Log P: -0.25
• LOG S: -2.68
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 6