N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 496345
• 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)NCCCn1nc(nc1C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCCNC(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C15H19N7O/c1-10-13(9-17-14-5-7-18-22(10)14)15(23)16-6-4-8-21-12(3)19-11(2)20-21/h5,7,9H,4,6,8H2,1-3H3,(H,16,23)
• InChIKey: TVIITRIWFCGRRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.715322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20127396
• LogD (pH = 7.4): 0.20225102
• Log P: 0.20226368
• 摩尔折射率: 108.9954 cm^3
• 极化性: 31.609297 Å^3
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.61
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 5