2-{[5-(1H-indol-3-ylmethyl)-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 572087
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: n1(c(nnc1SCC(=O)O)Cc1c[nH]c2c1cccc2)c1cnccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccnc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H15N5O2S/c24-17(25)11-26-18-22-21-16(23(18)13-4-3-7-19-10-13)8-12-9-20-15-6-2-1-5-14(12)15/h1-7,9-10,20H,8,11H2,(H,24,25)
• InChIKey: NBCBRRZRMXIPST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6601758
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.54813945
• LogD (pH = 7.4): -1.006976
• Log P: 1.0545032
• 摩尔折射率: 110.7792 cm^3
• 极化性: 39.45919 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.38
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6