1-[(5-{1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}thiophen-2-yl)methyl]piperidine

• ChemBase编号: 714767
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c1(nnn(c1)C(c1cn(nc1)C)C)c1sc(cc1)CN1CCCCC1
• Canonical SMILES: Cn1ncc(c1)C(n1nnc(c1)c1ccc(s1)CN1CCCCC1)C
• InChI: InChI=1S/C18H24N6S/c1-14(15-10-19-22(2)11-15)24-13-17(20-21-24)18-7-6-16(25-18)12-23-8-4-3-5-9-23/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3
• InChIKey: LHQWKBCHUJSCEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}thiophen-2-yl)methyl]piperidine
• IUPAC传统名: 1-[(5-{1-[1-(1-methylpyrazol-4-yl)ethyl]-1,2,3-triazol-4-yl}thiophen-2-yl)methyl]piperidine
• 别名: 1-[(5-{1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}-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): 0.14795947
• LogD (pH = 7.4): 1.7636524
• Log P: 3.3235643
• 摩尔折射率: 123.3761 cm^3
• 极化性: 39.49077 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: 1.81
• LOG S: -2.34
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5