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

• ChemBase编号: 849963
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N(Cc1ncccc1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1cnn2c1ncc(c2)C)Cc1ccccn1
• InChI: InChI=1S/C23H23N5O2/c1-17-13-25-22-21(14-26-28(22)15-17)23(29)27(16-19-5-3-4-11-24-19)12-10-18-6-8-20(30-2)9-7-18/h3-9,11,13-15H,10,12,16H2,1-2H3
• InChIKey: DRANYNRACJSVDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-6-methyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-6-methyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-6-methyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.890445
• LogD (pH = 7.4): 2.9078946
• Log P: 2.908122
• 摩尔折射率: 125.4509 cm^3
• 极化性: 43.321434 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.65
• LOG S: -1.38
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 7