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

• ChemBase编号: 439225
• 分子式: C26H34N6OS
• 平均质量: 478.65276
• 单一同位素质量: 478.25148074
• SMILES: n1(c(nnc1SCCN1CCCC1)C1CCN(Cc2ncccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCCN2CCCC2)nnc1C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C26H34N6OS/c1-33-24-9-6-8-23(19-24)32-25(28-29-26(32)34-18-17-30-13-4-5-14-30)21-10-15-31(16-11-21)20-22-7-2-3-12-27-22/h2-3,6-9,12,19,21H,4-5,10-11,13-18,20H2,1H3
• InChIKey: KDQUCMJIFRLEDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6028914
• LogD (pH = 7.4): 1.759383
• Log P: 3.2934742
• 摩尔折射率: 150.7818 cm^3
• 极化性: 54.442863 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.56
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 8