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

• ChemBase编号: 857138
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: n1c(nn(c1CSCc1cc(cc(c1)C)C)CC(=O)O)C1CC1
• Canonical SMILES: OC(=O)Cn1nc(nc1CSCc1cc(C)cc(c1)C)C1CC1
• InChI: InChI=1S/C17H21N3O2S/c1-11-5-12(2)7-13(6-11)9-23-10-15-18-17(14-3-4-14)19-20(15)8-16(21)22/h5-7,14H,3-4,8-10H2,1-2H3,(H,21,22)
• InChIKey: IPAKPIVAGPCOMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6662602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9612399
• LogD (pH = 7.4): 0.44036123
• Log P: 3.7975037
• 摩尔折射率: 103.9088 cm^3
• 极化性: 35.041035 Å^3
• 极化表面积: 68.01 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.62
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 7