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

• ChemBase编号: 672215
• 分子式: C15H16N4S
• 平均质量: 284.37934
• 单一同位素质量: 284.10956753
• SMILES: n1c(n[nH]c1CSc1cn(c2c1cccc2)C)C1CC1
• Canonical SMILES: Cn1cc(c2c1cccc2)SCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H16N4S/c1-19-8-13(11-4-2-3-5-12(11)19)20-9-14-16-15(18-17-14)10-6-7-10/h2-5,8,10H,6-7,9H2,1H3,(H,16,17,18)
• InChIKey: BPKOXDQDUZJOPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.160878
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4242046
• LogD (pH = 7.4): 3.3578317
• Log P: 3.4251764
• 摩尔折射率: 83.7724 cm^3
• 极化性: 32.431377 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.99
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4