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

• ChemBase编号: 494916
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c1(n(c(nn1)C1CCN(Cc2sc(cc2)C)CC1)C)Cn1nccc1
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C18H24N6S/c1-14-4-5-16(25-14)12-23-10-6-15(7-11-23)18-21-20-17(22(18)2)13-24-9-3-8-19-24/h3-5,8-9,15H,6-7,10-13H2,1-2H3
• InChIKey: KCKFQZHEEBTUBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[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: 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine
• 别名: 4-[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): -0.9257393
• LogD (pH = 7.4): 0.7014517
• Log P: 2.2364056
• 摩尔折射率: 113.6945 cm^3
• 极化性: 37.96998 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: 1.9
• LOG S: -2.41
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5