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

• ChemBase编号: 399799
• 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)c1ccc(N2C(=O)CCC2)cc1)Cc1ccccc1)C
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)NC(c1nnc(n1C)SCc1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C29H28FN5O2S/c1-34-27(32-33-29(34)38-19-22-10-5-6-11-24(22)30)25(18-20-8-3-2-4-9-20)31-28(37)21-13-15-23(16-14-21)35-17-7-12-26(35)36/h2-6,8-11,13-16,25H,7,12,17-19H2,1H3,(H,31,37)
• InChIKey: UTQWFTSMWUQSDN-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]-4-(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]-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-(1-{5-[(2-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-2-phenylethyl)-4-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.767655
• 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: 55.725803 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: -8.18
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 9