4-[({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amino]-1-phenylpyrrolidin-2-one

• ChemBase编号: 413624
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CNC1CC(=O)N(C1)c1ccccc1
• Canonical SMILES: O=C1CC(CN1c1ccccc1)NCc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C18H19N5O2S/c1-22-12-20-21-18(22)26-17-8-7-15(25-17)10-19-13-9-16(24)23(11-13)14-5-3-2-4-6-14/h2-8,12-13,19H,9-11H2,1H3
• InChIKey: UNALDFJFLHXYEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amino]-1-phenylpyrrolidin-2-one
• IUPAC传统名: 4-[({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amino]-1-phenylpyrrolidin-2-one
• 别名: 4-[({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)amino]-1-phenyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 18.941015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13814165
• LogD (pH = 7.4): 1.3705003
• Log P: 1.6004922
• 摩尔折射率: 101.0537 cm^3
• 极化性: 38.36558 Å^3
• 极化表面积: 76.19 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: 1
• Log P: 2.06
• LOG S: -3.65
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6