3-chloro-6-methyl-N-propyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 583913
• 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(Cc1ccncc1)CCC
• Canonical SMILES: CCCN(C(=O)c1nn2c(c1Cl)ncc(c2)C)Cc1ccncc1
• InChI: InChI=1S/C17H18ClN5O/c1-3-8-22(11-13-4-6-19-7-5-13)17(24)15-14(18)16-20-9-12(2)10-23(16)21-15/h4-7,9-10H,3,8,11H2,1-2H3
• InChIKey: ACZGECBTHHWNIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-methyl-N-propyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-6-methyl-N-propyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-6-methyl-N-propyl-N-(pyridin-4-ylmethyl)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): 2.7308118
• LogD (pH = 7.4): 2.838793
• Log P: 2.8404124
• 摩尔折射率: 103.8477 cm^3
• 极化性: 35.01205 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -1.34
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 5