5-ethyl-4-(pyrrolidin-1-ylmethyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxamide

• ChemBase编号: 512749
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c1(cc(oc1CC)C(=O)NCCSc1ncn[nH]1)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C16H23N5O2S/c1-2-13-12(10-21-6-3-4-7-21)9-14(23-13)15(22)17-5-8-24-16-18-11-19-20-16/h9,11H,2-8,10H2,1H3,(H,17,22)(H,18,19,20)
• InChIKey: XTYZEMGXZAZWDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-(pyrrolidin-1-ylmethyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-ethyl-4-(pyrrolidin-1-ylmethyl)-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]furan-2-carboxamide
• 别名: 5-ethyl-4-(pyrrolidin-1-ylmethyl)-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.212041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9197174
• LogD (pH = 7.4): 0.57367355
• Log P: 0.6425022
• 摩尔折射率: 97.5673 cm^3
• 极化性: 35.953384 Å^3
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.56
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 8