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

• ChemBase编号: 475000
• 分子式: C16H23N7S
• 平均质量: 345.46572
• 单一同位素质量: 345.17356477
• SMILES: n12c(nc(cc1NCCSc1n(c(nn1)C)CC)C(C)C)ccn2
• Canonical SMILES: CCn1c(SCCNc2cc(nc3n2ncc3)C(C)C)nnc1C
• InChI: InChI=1S/C16H23N7S/c1-5-22-12(4)20-21-16(22)24-9-8-17-15-10-13(11(2)3)19-14-6-7-18-23(14)15/h6-7,10-11,17H,5,8-9H2,1-4H3
• InChIKey: IXJPBUXTMNIGPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-isopropylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-5-isopropylpyrazolo[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): 2.0685647
• LogD (pH = 7.4): 2.0690575
• Log P: 2.0690637
• 摩尔折射率: 110.795 cm^3
• 极化性: 36.62837 Å^3
• 极化表面积: 72.93 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.28
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 7