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

• ChemBase编号: 574415
• 分子式: C19H26N6S
• 平均质量: 370.51494
• 单一同位素质量: 370.19396586
• SMILES: n1(c(nnc1C1CCN(Cc2sc(cc2)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccc(s1)C)Cn1cncc1
• InChI: InChI=1S/C19H26N6S/c1-3-25-18(13-24-11-8-20-14-24)21-22-19(25)16-6-9-23(10-7-16)12-17-5-4-15(2)26-17/h4-5,8,11,14,16H,3,6-7,9-10,12-13H2,1-2H3
• InChIKey: UJLSVEWFSLWOHO-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-methylthiophen-2-yl)methyl]piperidine
• IUPAC传统名: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine
• 别名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-methyl-2-thienyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4179862
• LogD (pH = 7.4): 0.6712865
• Log P: 2.2705595
• 摩尔折射率: 107.3912 cm^3
• 极化性: 39.814438 Å^3
• 极化表面积: 51.77 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: 0
• Log P: 2.05
• LOG S: -2.64
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6