4-({[3-cyclopropyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)pyridine

• ChemBase编号: 601282
• 分子式: C19H20N4S
• 平均质量: 336.4539
• 单一同位素质量: 336.14086766
• SMILES: n1c(nn(c1CSc1ccncc1)CCc1ccccc1)C1CC1
• Canonical SMILES: c1ccc(cc1)CCn1nc(nc1CSc1ccncc1)C1CC1
• InChI: InChI=1S/C19H20N4S/c1-2-4-15(5-3-1)10-13-23-18(21-19(22-23)16-6-7-16)14-24-17-8-11-20-12-9-17/h1-5,8-9,11-12,16H,6-7,10,13-14H2
• InChIKey: IOTSTJFVENWWOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[3-cyclopropyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)pyridine
• IUPAC传统名: 4-({[5-cyclopropyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}sulfanyl)pyridine
• 别名: 4-({[3-cyclopropyl-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}thio)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.766313
• LogD (pH = 7.4): 3.8707962
• Log P: 3.872351
• 摩尔折射率: 110.2159 cm^3
• 极化性: 37.67464 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.8
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 7