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

• ChemBase编号: 615357
• 分子式: C24H29N5O2S
• 平均质量: 451.58436
• 单一同位素质量: 451.20419619
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(cc1)c1ccccc1)SCCN1CCOCC1)C
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCCc1nnc(n1C)SCCN1CCOCC1
• InChI: InChI=1S/C24H29N5O2S/c1-28-22(26-27-24(28)32-18-15-29-13-16-31-17-14-29)11-12-25-23(30)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-10H,11-18H2,1H3,(H,25,30)
• InChIKey: VFVZQMQWEHVVFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.914187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.978219
• LogD (pH = 7.4): 2.702591
• Log P: 2.72712
• 摩尔折射率: 131.405 cm^3
• 极化性: 50.691498 Å^3
• 极化表面积: 72.28 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: 1.77
• LOG S: -5.59
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9