N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide

• ChemBase编号: 792848
• 分子式: C25H29N5O2S
• 平均质量: 463.59506
• 单一同位素质量: 463.20419619
• SMILES: n1(c(nnc1)SCCNC(=O)CCC1(NC(=O)CC1)Cc1ccc(c2ccccc2)cc1)C
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1)NCCSc1nncn1C
• InChI: InChI=1S/C25H29N5O2S/c1-30-18-27-29-24(30)33-16-15-26-22(31)11-13-25(14-12-23(32)28-25)17-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-10,18H,11-17H2,1H3,(H,26,31)(H,28,32)
• InChIKey: FKNINIOTWBIQMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• 别名: 3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.168994
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4837987
• LogD (pH = 7.4): 2.483932
• Log P: 2.483934
• 摩尔折射率: 133.1715 cm^3
• 极化性: 51.73729 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.14
• LOG S: -4.83
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 10