1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 756522
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)c3cscc3)CC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCC(CC1)n1nnc(c1)c1cscc1
• InChI: InChI=1S/C17H20N6OS/c1-2-22-10-14(9-18-22)17(24)21-6-3-15(4-7-21)23-11-16(19-20-23)13-5-8-25-12-13/h5,8-12,15H,2-4,6-7H2,1H3
• InChIKey: VUACOHQWBSGENR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-(1-ethylpyrazole-4-carbonyl)-4-[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-4-[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7262769
• LogD (pH = 7.4): 1.7262905
• Log P: 1.7262906
• 摩尔折射率: 119.2332 cm^3
• 极化性: 37.213795 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: 0.89
• LOG S: -2.56
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4