4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-methylthiophene-2-carbonyl)piperidine

• ChemBase编号: 739242
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: n1(c(nnc1C1CCN(C(=O)c2sc(cc2)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccc(s1)C)Cn1cncc1
• InChI: InChI=1S/C19H24N6OS/c1-3-25-17(12-23-11-8-20-13-23)21-22-18(25)15-6-9-24(10-7-15)19(26)16-5-4-14(2)27-16/h4-5,8,11,13,15H,3,6-7,9-10,12H2,1-2H3
• InChIKey: XSQBUTMXNVZRPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-methylthiophene-2-carbonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methylthiophene-2-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-methyl-2-thienyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1016878
• LogD (pH = 7.4): 1.5664461
• Log P: 1.6271553
• 摩尔折射率: 107.7203 cm^3
• 极化性: 39.41317 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.18
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5