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

• ChemBase编号: 839099
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(nc(n(n1)CC(=O)O)CSCC1CC1)C1(CC1)c1ccccc1
• Canonical SMILES: OC(=O)Cn1nc(nc1CSCC1CC1)C1(CC1)c1ccccc1
• InChI: InChI=1S/C18H21N3O2S/c22-16(23)10-21-15(12-24-11-13-6-7-13)19-17(20-21)18(8-9-18)14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H,22,23)
• InChIKey: DWTBHCJQHLNHGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.812127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8797064
• LogD (pH = 7.4): 0.2832809
• Log P: 3.5725698
• 摩尔折射率: 116.2462 cm^3
• 极化性: 36.30334 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.83
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 8