3-cyclopentyl-1-[2-(1H-imidazol-5-yl)ethyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 777161
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: n1c(n(nc1C1CCCC1)CCc1[nH]cnc1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)Cc1nc(nn1CCc1cnc[nH]1)C1CCCC1
• InChI: InChI=1S/C17H22N6S/c1-12-20-15(10-24-12)8-16-21-17(13-4-2-3-5-13)22-23(16)7-6-14-9-18-11-19-14/h9-11,13H,2-8H2,1H3,(H,18,19)
• InChIKey: MZGGZEUHWCMYRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-[2-(1H-imidazol-5-yl)ethyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopentyl-1-[2-(3H-imidazol-4-yl)ethyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole
• 别名: 3-cyclopentyl-1-[2-(1H-imidazol-5-yl)ethyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 13.433362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7180074
• LogD (pH = 7.4): 2.245255
• Log P: 2.4229786
• 摩尔折射率: 106.1111 cm^3
• 极化性: 35.500366 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.06
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6