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

• ChemBase编号: 533998
• 分子式: C12H19N3O3S
• 平均质量: 285.36256
• 单一同位素质量: 285.11471248
• SMILES: n1(c(nnc1SCC(=O)O)C(OC(C)C)C)C1CC1
• Canonical SMILES: CC(OC(c1nnc(n1C1CC1)SCC(=O)O)C)C
• InChI: InChI=1S/C12H19N3O3S/c1-7(2)18-8(3)11-13-14-12(19-6-10(16)17)15(11)9-4-5-9/h7-9H,4-6H2,1-3H3,(H,16,17)
• InChIKey: SFRXTFOQWRPRSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5041997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6359025
• LogD (pH = 7.4): -2.0209851
• Log P: 1.3537717
• 摩尔折射率: 74.3567 cm^3
• 极化性: 28.225487 Å^3
• 极化表面积: 77.24 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: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -0.94
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 7