N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 732717
• 分子式: C17H22ClN7O
• 平均质量: 375.85588
• 单一同位素质量: 375.15743604
• SMILES: c12n(c(cc(n1)C(=O)NCCCn1nc(c(c1C)Cl)C)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C17H22ClN7O/c1-10(2)14-8-13(22-17-20-9-21-25(14)17)16(26)19-6-5-7-24-12(4)15(18)11(3)23-24/h8-10H,5-7H2,1-4H3,(H,19,26)
• InChIKey: WUWJHUIPPDLVEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.927097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9837444
• LogD (pH = 7.4): 1.9842856
• Log P: 1.9842926
• 摩尔折射率: 123.7571 cm^3
• 极化性: 37.236126 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: 2.05
• LOG S: -3.69
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 6