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

• ChemBase编号: 838044
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2sc(cc2)CC)CCC1)C
• Canonical SMILES: CCc1ccc(s1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H24N6OS/c1-3-15-6-7-16(27-15)19(26)25-9-4-5-14(11-25)18-22-21-17(23(18)2)12-24-10-8-20-13-24/h6-8,10,13-14H,3-5,9,11-12H2,1-2H3
• InChIKey: DTAXTHZESJQUCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3453524
• LogD (pH = 7.4): 1.810114
• Log P: 1.8708235
• 摩尔折射率: 107.3417 cm^3
• 极化性: 39.4132 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: 1.42
• LOG S: -3.22
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5