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

• ChemBase编号: 626753
• 分子式: C16H19ClN6O
• 平均质量: 346.81466
• 单一同位素质量: 346.13088694
• SMILES: c12n(nc(c1Cl)C(=O)NCC(n1nc(cc1C)C)C)cc(cn2)C
• Canonical SMILES: Cc1cc(n(n1)C(CNC(=O)c1nn2c(c1Cl)ncc(c2)C)C)C
• InChI: InChI=1S/C16H19ClN6O/c1-9-6-18-15-13(17)14(21-22(15)8-9)16(24)19-7-12(4)23-11(3)5-10(2)20-23/h5-6,8,12H,7H2,1-4H3,(H,19,24)
• InChIKey: JBJKGZLGXMRXQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.169535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2049031
• LogD (pH = 7.4): 2.2075922
• Log P: 2.2076929
• 摩尔折射率: 114.3751 cm^3
• 极化性: 34.441322 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: 0.76
• LOG S: -2.38
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4