3-chloro-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 816922
• 分子式: C17H18ClN5O2
• 平均质量: 359.81012
• 单一同位素质量: 359.11490252
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)c1nn2c(c1Cl)ncc(c2)C)C)c1ccccn1
• InChI: InChI=1S/C17H18ClN5O2/c1-11-8-20-16-14(18)15(21-23(16)9-11)17(24)22(2)13(10-25-3)12-6-4-5-7-19-12/h4-9,13H,10H2,1-3H3
• InChIKey: GORKFEJYQCMUGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,6-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-N-(2-methoxy-1-pyridin-2-ylethyl)-N,6-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1951895
• LogD (pH = 7.4): 2.207377
• Log P: 2.2075348
• 摩尔折射率: 104.8417 cm^3
• 极化性: 35.73695 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.15
• LOG S: -1.96
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5