3-[(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}furan-2-yl)sulfanyl]-4-methyl-4H-1,2,4-triazole

• ChemBase编号: 539580
• 分子式: C14H16N6OS
• 平均质量: 316.38144
• 单一同位素质量: 316.11063016
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1Cc2c([nH]cn2)CC1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H16N6OS/c1-19-9-17-18-14(19)22-13-3-2-10(21-13)6-20-5-4-11-12(7-20)16-8-15-11/h2-3,8-9H,4-7H2,1H3,(H,15,16)
• InChIKey: WLKQAEHUWITMKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}furan-2-yl)sulfanyl]-4-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-[(5-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}furan-2-yl)sulfanyl]-4-methyl-1,2,4-triazole
• 别名: 5-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.044243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38446343
• LogD (pH = 7.4): 0.43002346
• Log P: 0.50059724
• 摩尔折射率: 86.8127 cm^3
• 极化性: 32.07857 Å^3
• 极化表面积: 75.77 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: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -0.96
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 4