5-(2-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-1H-imidazol-1-yl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 493485
• 分子式: C17H17N7OS
• 平均质量: 367.42818
• 单一同位素质量: 367.1215292
• SMILES: c1(n(cnn1)C)Sc1oc(c2n(C3Cc4c([nH]nc4)CC3)ccn2)cc1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)c1nccn1C1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C17H17N7OS/c1-23-10-20-22-17(23)26-15-5-4-14(25-15)16-18-6-7-24(16)12-2-3-13-11(8-12)9-19-21-13/h4-7,9-10,12H,2-3,8H2,1H3,(H,19,21)
• InChIKey: ONDZRQKPPCEQLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.339164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8147707
• LogD (pH = 7.4): 1.8950044
• Log P: 1.8961499
• 摩尔折射率: 111.5477 cm^3
• 极化性: 37.48085 Å^3
• 极化表面积: 90.35 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: 1.55
• LOG S: -3.2
• 极化表面积: 90.35 Å^2
• 可自由旋转的化学键: 4