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

• ChemBase编号: 748341
• 分子式: C11H13N5O2S
• 平均质量: 279.31822
• 单一同位素质量: 279.07899568
• SMILES: c1(n(c(nn1)SCC(=O)O)C)c1cc(n[nH]1)C1CC1
• Canonical SMILES: OC(=O)CSc1nnc(n1C)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C11H13N5O2S/c1-16-10(14-15-11(16)19-5-9(17)18)8-4-7(12-13-8)6-2-3-6/h4,6H,2-3,5H2,1H3,(H,12,13)(H,17,18)
• InChIKey: MOHCWEFWHSCGNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.5550681
• 摩尔折射率: 83.2473 cm^3
• 极化性: 27.163189 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.4608111
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3052692
• LogD (pH = 7.4): -2.6398995

Provided by Chembridge

• Log P: 0.13
• LOG S: -2.26
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2