3-(2-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 823491
• 分子式: C21H26N4S
• 平均质量: 366.52294
• 单一同位素质量: 366.18781785
• SMILES: n1c(c(n(c1)CCc1c2c(n[nH]1)CCCC2)CCSC)c1ccccc1
• Canonical SMILES: CSCCc1n(CCc2[nH]nc3c2CCCC3)cnc1c1ccccc1
• InChI: InChI=1S/C21H26N4S/c1-26-14-12-20-21(16-7-3-2-4-8-16)22-15-25(20)13-11-19-17-9-5-6-10-18(17)23-24-19/h2-4,7-8,15H,5-6,9-14H2,1H3,(H,23,24)
• InChIKey: VYINTOFWUVQPJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-(2-{5-[2-(methylsulfanyl)ethyl]-4-phenylimidazol-1-yl}ethyl)-4,5,6,7-tetrahydro-2H-indazole
• 别名: 3-(2-{5-[2-(methylthio)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• Acid pKa: 16.15693
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7110028
• LogD (pH = 7.4): 4.2765102
• Log P: 4.2973056
• 摩尔折射率: 111.0134 cm^3
• 极化性: 43.036766 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 5.01
• LOG S: -6.15
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 7