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

• ChemBase编号: 789371
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c12n(c(cc(n1)C(=O)NCc1c(n(nc1C)CCC)C)C(C)C)ncn2
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)c1nc2ncnn2c(c1)C(C)C)C
• InChI: InChI=1S/C18H25N7O/c1-6-7-24-13(5)14(12(4)23-24)9-19-17(26)15-8-16(11(2)3)25-18(22-15)20-10-21-25/h8,10-11H,6-7,9H2,1-5H3,(H,19,26)
• InChIKey: SQFOHTGFJQTQFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.54618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1204364
• LogD (pH = 7.4): 2.1223462
• Log P: 2.1223707
• 摩尔折射率: 123.8831 cm^3
• 极化性: 37.043736 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: 1.73
• LOG S: -3.27
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 6