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

• ChemBase编号: 551364
• 分子式: C29H25N5OS
• 平均质量: 491.6067
• 单一同位素质量: 491.17798145
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)c1ccccc1)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C29H25N5OS/c35-28(26-13-11-25(12-14-26)24-9-5-2-6-10-24)31-19-27-32-33-29(36-21-23-15-17-30-18-16-23)34(27)20-22-7-3-1-4-8-22/h1-18H,19-21H2,(H,31,35)
• InChIKey: BEEFBUHNTXAUIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-4-phenylbenzamide
• IUPAC传统名: N-({4-benzyl-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-4-phenylbenzamide
• 别名: N-({4-benzyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.728729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.965238
• LogD (pH = 7.4): 5.075485
• Log P: 5.0771446
• 摩尔折射率: 146.5263 cm^3
• 极化性: 56.477654 Å^3
• 极化表面积: 72.7 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: 3.53
• LOG S: -7.48
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9