N-cyclohexyl-5,7-dimethyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 579906
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(C(=O)N(Cc3ncccc3)C3CCCCC3)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C21H25N5O/c1-15-12-16(2)26-20(24-15)19(13-23-26)21(27)25(18-9-4-3-5-10-18)14-17-8-6-7-11-22-17/h6-8,11-13,18H,3-5,9-10,14H2,1-2H3
• InChIKey: RZPKZCURNFSMLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-5,7-dimethyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-5,7-dimethyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-cyclohexyl-5,7-dimethyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.651774
• LogD (pH = 7.4): 2.6692123
• Log P: 2.6694396
• 摩尔折射率: 115.3343 cm^3
• 极化性: 39.611248 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: 1.03
• LOG S: -1.43
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4