1-(furan-2-ylmethyl)-4-[4-(3-methoxyphenyl)-5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 673872
• 分子式: C25H33N5O2S
• 平均质量: 467.62682
• 单一同位素质量: 467.23549632
• SMILES: n1(c(nnc1SCCN1CCCC1)C1CCN(Cc2occc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCCN2CCCC2)nnc1C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C25H33N5O2S/c1-31-22-7-4-6-21(18-22)30-24(26-27-25(30)33-17-15-28-11-2-3-12-28)20-9-13-29(14-10-20)19-23-8-5-16-32-23/h4-8,16,18,20H,2-3,9-15,17,19H2,1H3
• InChIKey: BJXQFCFOXWNFAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-4-[4-(3-methoxyphenyl)-5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(furan-2-ylmethyl)-4-[4-(3-methoxyphenyl)-5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2-furylmethyl)-4-(4-(3-methoxyphenyl)-5-{[2-(1-pyrrolidinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1378725
• LogD (pH = 7.4): 1.3718791
• Log P: 3.4899213
• 摩尔折射率: 145.8518 cm^3
• 极化性: 52.195488 Å^3
• 极化表面积: 59.56 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: 3.22
• LOG S: -4.42
• 极化表面积: 59.56 Å^2
• 可自由旋转的化学键: 8