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

• ChemBase编号: 409586
• 分子式: C14H20N6O2S
• 平均质量: 336.4126
• 单一同位素质量: 336.13684491
• SMILES: n1c(n(nc1C1CCCC1)CC(=O)O)CSc1nc(n[nH]1)CC
• Canonical SMILES: CCc1n[nH]c(n1)SCc1nc(nn1CC(=O)O)C1CCCC1
• InChI: InChI=1S/C14H20N6O2S/c1-2-10-15-14(18-17-10)23-8-11-16-13(9-5-3-4-6-9)19-20(11)7-12(21)22/h9H,2-8H2,1H3,(H,21,22)(H,15,17,18)
• InChIKey: VRHWWJAACMFPSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1845243
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.68180674
• LogD (pH = 7.4): -0.5650013
• Log P: 2.845725
• 摩尔折射率: 99.8779 cm^3
• 极化性: 32.982594 Å^3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.92
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 7