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

• ChemBase编号: 555701
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c1(n(c(nn1)C1CN(Cc2sc(cc2)C)CCC1)C)Cn1nccc1
• Canonical SMILES: Cc1ccc(s1)CN1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C18H24N6S/c1-14-6-7-16(25-14)12-23-9-3-5-15(11-23)18-21-20-17(22(18)2)13-24-10-4-8-19-24/h4,6-8,10,15H,3,5,9,11-13H2,1-2H3
• InChIKey: GAOKQHOFHPOLJJ-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-methylthiophen-2-yl)methyl]piperidine
• IUPAC传统名: 3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine
• 别名: 3-[4-methyl-5-(1H-pyrazol-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): -0.88372797
• LogD (pH = 7.4): 0.62520456
• Log P: 2.3923132
• 摩尔折射率: 113.5405 cm^3
• 极化性: 37.969692 Å^3
• 极化表面积: 51.77 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: 2.0
• LOG S: -2.5
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5