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

• ChemBase编号: 861261
• 分子式: C21H31N5O2S
• 平均质量: 417.56814
• 单一同位素质量: 417.21984626
• SMILES: n1(c(nnc1CNC(=O)C1(c2ccc(cc2)OC)CCCC1)SCCN(C)C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCc1nnc(n1C)SCCN(C)C
• InChI: InChI=1S/C21H31N5O2S/c1-25(2)13-14-29-20-24-23-18(26(20)3)15-22-19(27)21(11-5-6-12-21)16-7-9-17(28-4)10-8-16/h7-10H,5-6,11-15H2,1-4H3,(H,22,27)
• InChIKey: QYEYFEDAZPQDIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.127904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40958336
• LogD (pH = 7.4): 1.3518838
• Log P: 2.4082885
• 摩尔折射率: 119.4848 cm^3
• 极化性: 45.469597 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: 0.74
• LOG S: -4.06
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7