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

• ChemBase编号: 499201
• 分子式: C26H29N5O3S
• 平均质量: 491.60516
• 单一同位素质量: 491.19911081
• SMILES: n1(c(nnc1CNC(=O)c1cc(N2C(=O)CCC2)ccc1)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)N1CCCC1=O)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C26H29N5O3S/c32-24-12-5-13-30(24)21-10-4-9-20(15-21)25(33)27-16-23-28-29-26(35-18-22-11-6-14-34-22)31(23)17-19-7-2-1-3-8-19/h1-4,7-10,15,22H,5-6,11-14,16-18H2,(H,27,33)
• InChIKey: BEEUMVRSADNAKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.478802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.514553
• LogD (pH = 7.4): 2.514579
• Log P: 2.5145793
• 摩尔折射率: 138.2173 cm^3
• 极化性: 51.974167 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -6.23
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9