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

• ChemBase编号: 323321
• 分子式: C19H23N5S2
• 平均质量: 385.54942
• 单一同位素质量: 385.13948776
• SMILES: n1(c(nnc1SCc1ccncc1)C1CCN(Cc2sccc2)CC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1cccs1)SCc1ccncc1
• InChI: InChI=1S/C19H23N5S2/c1-23-18(21-22-19(23)26-14-15-4-8-20-9-5-15)16-6-10-24(11-7-16)13-17-3-2-12-25-17/h2-5,8-9,12,16H,6-7,10-11,13-14H2,1H3
• InChIKey: GEJFTFBUYQWRRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.047755934
• LogD (pH = 7.4): 1.771674
• Log P: 3.0805352
• 摩尔折射率: 110.5323 cm^3
• 极化性: 41.641727 Å^3
• 极化表面积: 46.84 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: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -4.89
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6