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

• ChemBase编号: 726363
• 分子式: C24H35N5O2S
• 平均质量: 457.632
• 单一同位素质量: 457.25114639
• SMILES: n1(c(nnc1CCNC(=O)C(c1ccccc1)C1CCCC1)SCCN1CCOCC1)C
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)NCCc1nnc(n1C)SCCN1CCOCC1
• InChI: InChI=1S/C24H35N5O2S/c1-28-21(26-27-24(28)32-18-15-29-13-16-31-17-14-29)11-12-25-23(30)22(20-9-5-6-10-20)19-7-3-2-4-8-19/h2-4,7-8,20,22H,5-6,9-18H2,1H3,(H,25,30)
• InChIKey: HXYPKTLJIGLZDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.369535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0111446
• LogD (pH = 7.4): 2.7355163
• Log P: 2.7600455
• 摩尔折射率: 131.4441 cm^3
• 极化性: 50.282215 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -5.17
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 10