3-chloro-2-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-6-methylpyrazolo[1,5-a]pyrimidine

• ChemBase编号: 606169
• 分子式: C15H16ClN7O
• 平均质量: 345.78684
• 单一同位素质量: 345.11048585
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1Cc2n(c(nn2)C)C(C1)C
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C15H16ClN7O/c1-8-4-17-14-12(16)13(20-22(14)5-8)15(24)21-6-9(2)23-10(3)18-19-11(23)7-21/h4-5,9H,6-7H2,1-3H3
• InChIKey: NGTZMWPAVZPAKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-6-methylpyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 3-chloro-2-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-6-methylpyrazolo[1,5-a]pyrimidine
• 别名: 7-[(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-3,5-dimethyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.76432115
• LogD (pH = 7.4): 0.7647843
• Log P: 0.7647902
• 摩尔折射率: 101.0172 cm^3
• 极化性: 32.976013 Å^3
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.91
• LOG S: -2.25
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 1