N-[1-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl]-3-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase编号: 547517
• 分子式: C29H28FN5O2S
• 平均质量: 529.6283232
• 单一同位素质量: 529.19477438
• SMILES: n1(c(nnc1SCc1c(F)cccc1)C(NC(=O)c1cc(N2C(=O)CCC2)ccc1)Cc1ccccc1)C
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)NC(c1nnc(n1C)SCc1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C29H28FN5O2S/c1-34-27(32-33-29(34)38-19-22-11-5-6-14-24(22)30)25(17-20-9-3-2-4-10-20)31-28(37)21-12-7-13-23(18-21)35-16-8-15-26(35)36/h2-7,9-14,18,25H,8,15-17,19H2,1H3,(H,31,37)
• InChIKey: KCINFFBKENRQAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)-2-phenylethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-[1-(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-(1-{5-[(2-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-3-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.573469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6196656
• LogD (pH = 7.4): 4.61969
• Log P: 4.6196904
• 摩尔折射率: 149.1379 cm^3
• 极化性: 55.72598 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -8.2
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 9