N,5,7-trimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 695275
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c12c(C(=O)N(C3c4c(CCC3)cccc4)C)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C20H22N4O/c1-13-11-14(2)24-19(22-13)17(12-21-24)20(25)23(3)18-10-6-8-15-7-4-5-9-16(15)18/h4-5,7,9,11-12,18H,6,8,10H2,1-3H3
• InChIKey: CCKYCDIDPGJTCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,7-trimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N,5,7-trimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N,5,7-trimethyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.995158
• LogD (pH = 7.4): 2.9951625
• Log P: 2.9951625
• 摩尔折射率: 109.181 cm^3
• 极化性: 36.746426 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.9
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2