N,7-dimethyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 817262
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cnc2n(c1C)ncc2)Cc1nncn1C(C)C
• InChI: InChI=1S/C15H19N7O/c1-10(2)21-9-17-19-14(21)8-20(4)15(23)12-7-16-13-5-6-18-22(13)11(12)3/h5-7,9-10H,8H2,1-4H3
• InChIKey: QNLZZSOVNPMUMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,7-dimethyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1338473
• LogD (pH = 7.4): -0.1336986
• Log P: -0.1336967
• 摩尔折射率: 98.9698 cm^3
• 极化性: 31.691124 Å^3
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.68
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 4