3-chloro-N,6-dimethyl-N-[1-(pyridin-3-yl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 609419
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N(C(c1cnccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)c1nn2c(c1Cl)ncc(c2)C)C)c1cccnc1
• InChI: InChI=1S/C17H18ClN5O/c1-4-13(12-6-5-7-19-9-12)22(3)17(24)15-14(18)16-20-8-11(2)10-23(16)21-15/h5-10,13H,4H2,1-3H3
• InChIKey: SSWTWIDWJZDKLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N,6-dimethyl-N-[1-(pyridin-3-yl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-N,6-dimethyl-N-[1-(pyridin-3-yl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-N,6-dimethyl-N-(1-pyridin-3-ylpropyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8315744
• LogD (pH = 7.4): 2.8992264
• Log P: 2.9001796
• 摩尔折射率: 103.5179 cm^3
• 极化性: 35.01187 Å^3
• 极化表面积: 63.39 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: 0
• Log P: 0.91
• LOG S: -1.18
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4