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

• ChemBase编号: 586128
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(n(c(nn1)C1CN(C(=O)c2sc(cc2)C)CCC1)C)Cn1nccc1
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C18H22N6OS/c1-13-6-7-15(26-13)18(25)23-9-3-5-14(11-23)17-21-20-16(22(17)2)12-24-10-4-8-19-24/h4,6-8,10,14H,3,5,9,11-12H2,1-2H3
• InChIKey: QMBFFZUWMYOLCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-methylthiophene-2-carbonyl)piperidine
• IUPAC传统名: 3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methylthiophene-2-carbonyl)piperidine
• 别名: 3-[4-methyl-5-(1H-pyrazol-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): 1.748625
• LogD (pH = 7.4): 1.7489052
• Log P: 1.7489088
• 摩尔折射率: 113.8696 cm^3
• 极化性: 37.57413 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.99
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4