N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 838732
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: n12c(nc(cc1NC(c1n(cnn1)CCOC)C)c1ccccc1)c(c(n2)C)C
• Canonical SMILES: COCCn1cnnc1C(Nc1cc(nc2n1nc(c2C)C)c1ccccc1)C
• InChI: InChI=1S/C21H25N7O/c1-14-15(2)26-28-19(12-18(24-20(14)28)17-8-6-5-7-9-17)23-16(3)21-25-22-13-27(21)10-11-29-4/h5-9,12-13,16,23H,10-11H2,1-4H3
• InChIKey: SVFQECHILYGAOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3567126
• LogD (pH = 7.4): 2.357087
• Log P: 2.3570917
• 摩尔折射率: 125.1623 cm^3
• 极化性: 43.33926 Å^3
• 极化表面积: 82.16 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: 1
• Log P: 2.64
• LOG S: -4.31
• 极化表面积: 82.16 Å^2
• 可自由旋转的化学键: 7