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

• ChemBase编号: 779620
• 分子式: C18H25N7S
• 平均质量: 371.503
• 单一同位素质量: 371.18921484
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(ccs2)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1sccc1C)Cn1cncn1
• InChI: InChI=1S/C18H25N7S/c1-3-25-17(11-24-13-19-12-20-24)21-22-18(25)15-4-7-23(8-5-15)10-16-14(2)6-9-26-16/h6,9,12-13,15H,3-5,7-8,10-11H2,1-2H3
• InChIKey: VRPOXNRCGKOJLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4710585
• LogD (pH = 7.4): 0.077324905
• Log P: 1.7742546
• 摩尔折射率: 117.6021 cm^3
• 极化性: 38.939335 Å^3
• 极化表面积: 64.66 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: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.1
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6