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

• ChemBase编号: 515807
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c12n(c(cc(n1)C(=O)N(CCCc1cn(nc1)C)C)C(C)C)ncn2
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)C
• InChI: InChI=1S/C17H23N7O/c1-12(2)15-8-14(21-17-18-11-20-24(15)17)16(25)22(3)7-5-6-13-9-19-23(4)10-13/h8-12H,5-7H2,1-4H3
• InChIKey: ZYJWKCLSQHWOBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8689104
• LogD (pH = 7.4): 1.8690137
• Log P: 1.869015
• 摩尔折射率: 119.122 cm^3
• 极化性: 35.365498 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: -0.14
• LOG S: -2.88
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 6