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

• ChemBase编号: 759602
• 分子式: C24H35N5O3S
• 平均质量: 473.6314
• 单一同位素质量: 473.24606101
• SMILES: n1(c(nnc1CCNC(=O)C1(c2ccc(cc2)OC)CCCC1)SCCN1CCOCC1)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCCc1nnc(n1C)SCCN1CCOCC1
• InChI: InChI=1S/C24H35N5O3S/c1-28-21(26-27-23(28)33-18-15-29-13-16-32-17-14-29)9-12-25-22(30)24(10-3-4-11-24)19-5-7-20(31-2)8-6-19/h5-8H,3-4,9-18H2,1-2H3,(H,25,30)
• InChIKey: LBRZXELHWRDOSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.141831
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6778998
• LogD (pH = 7.4): 2.4022717
• Log P: 2.4268007
• 摩尔折射率: 133.2587 cm^3
• 极化性: 50.966892 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 1.09
• LOG S: -4.28
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9