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

• ChemBase编号: 824094
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(Cc2[nH]nc(c2)C)CC1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(CC1)n1nnc(c1)c1cscc1
• InChI: InChI=1S/C16H20N6S/c1-12-8-14(18-17-12)9-21-5-2-15(3-6-21)22-10-16(19-20-22)13-4-7-23-11-13/h4,7-8,10-11,15H,2-3,5-6,9H2,1H3,(H,17,18)
• InChIKey: MCAKOWXAIOKQJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.609177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28937525
• LogD (pH = 7.4): 1.4298178
• Log P: 1.9405822
• 摩尔折射率: 103.4085 cm^3
• 极化性: 35.802036 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 1.7
• LOG S: -2.04
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4