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

• ChemBase编号: 523014
• 分子式: C18H19N7S
• 平均质量: 365.45536
• 单一同位素质量: 365.14226464
• SMILES: n12c(nc(cc1NCCSc1n(cnn1)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCSc1nncn1C)c1ccccc1
• InChI: InChI=1S/C18H19N7S/c1-13-10-17-21-15(14-6-4-3-5-7-14)11-16(25(17)23-13)19-8-9-26-18-22-20-12-24(18)2/h3-7,10-12,19H,8-9H2,1-2H3
• InChIKey: QSOTVXBQMFCBHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3782847
• LogD (pH = 7.4): 2.3787389
• Log P: 2.3787446
• 摩尔折射率: 117.1685 cm^3
• 极化性: 40.279015 Å^3
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.55
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 6