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

• ChemBase编号: 794184
• 分子式: C24H35N5O2S
• 平均质量: 457.632
• 单一同位素质量: 457.25114639
• SMILES: n1(c(nnc1CCNC(=O)C1(c2ccccc2)CCCCC1)SCCN1CCOCC1)C
• Canonical SMILES: O=C(C1(CCCCC1)c1ccccc1)NCCc1nnc(n1C)SCCN1CCOCC1
• InChI: InChI=1S/C24H35N5O2S/c1-28-21(26-27-23(28)32-19-16-29-14-17-31-18-15-29)10-13-25-22(30)24(11-6-3-7-12-24)20-8-4-2-5-9-20/h2,4-5,8-9H,3,6-7,10-19H2,1H3,(H,25,30)
• InChIKey: MUGPSZIZZVVKAX-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]-1-phenylcyclohexane-1-carboxamide
• IUPAC传统名: N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)ethyl]-1-phenylcyclohexane-1-carboxamide
• 别名: N-[2-(4-methyl-5-{[2-(4-morpholinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-1-phenylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.315696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2801397
• LogD (pH = 7.4): 3.0045116
• Log P: 3.0290408
• 摩尔折射率: 131.3965 cm^3
• 极化性: 50.281776 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: 1.73
• LOG S: -5.03
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9