4-[({4-methyl-5-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]pyridine

• ChemBase编号: 373151
• 分子式: C19H23N5S2
• 平均质量: 385.54942
• 单一同位素质量: 385.13948776
• SMILES: n1(c(nnc1SCc1ccncc1)C1CCN(Cc2cscc2)CC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1cscc1)SCc1ccncc1
• InChI: InChI=1S/C19H23N5S2/c1-23-18(21-22-19(23)26-14-15-2-7-20-8-3-15)17-4-9-24(10-5-17)12-16-6-11-25-13-16/h2-3,6-8,11,13,17H,4-5,9-10,12,14H2,1H3
• InChIKey: SVJOGYYFFJIUOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -4.91

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.009231225
• LogD (pH = 7.4): 1.8581074
• Log P: 2.9480958
• 摩尔折射率: 110.7482 cm^3
• 极化性: 41.63909 Å^3
• 极化表面积: 46.84 Å^2