5-{1-[(5-cyclohexylthiophen-2-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 525708
• 分子式: C18H26N4S
• 平均质量: 330.49084
• 单一同位素质量: 330.18781785
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2sc(cc2)C2CCCCC2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C18H26N4S/c1-13-19-18(21-20-13)16-8-5-11-22(16)12-15-9-10-17(23-15)14-6-3-2-4-7-14/h9-10,14,16H,2-8,11-12H2,1H3,(H,19,20,21)
• InChIKey: BEZBBRWVAWFFTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(5-cyclohexylthiophen-2-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-{1-[(5-cyclohexylthiophen-2-yl)methyl]pyrrolidin-2-yl}-5-methyl-2H-1,2,4-triazole
• 别名: 5-{1-[(5-cyclohexyl-2-thienyl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.374431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1682916
• LogD (pH = 7.4): 4.4520087
• Log P: 4.4373612
• 摩尔折射率: 96.2551 cm^3
• 极化性: 36.502026 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -3.47
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4