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

• ChemBase编号: 852073
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c12n(nc(c1C(=O)NCC(n1nc(cc1C)C)C)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(C(=O)NCC(n1nc(cc1C)C)C)c(n2)C
• InChI: InChI=1S/C18H24N6O/c1-10-7-13(4)24-17(20-10)16(15(6)22-24)18(25)19-9-14(5)23-12(3)8-11(2)21-23/h7-8,14H,9H2,1-6H3,(H,19,25)
• InChIKey: MXWCTXWVNOAJJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.873353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1638366
• LogD (pH = 7.4): 1.1666409
• Log P: 1.1666781
• 摩尔折射率: 119.2338 cm^3
• 极化性: 35.984604 Å^3
• 极化表面积: 77.11 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.24
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4