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

• ChemBase编号: 728374
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c1(nnn(c1)CC1CCN(Cc2[nH]nc(c2)C)CC1)c1cscc1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(CC1)Cn1nnc(c1)c1cscc1
• InChI: InChI=1S/C17H22N6S/c1-13-8-16(19-18-13)10-22-5-2-14(3-6-22)9-23-11-17(20-21-23)15-4-7-24-12-15/h4,7-8,11-12,14H,2-3,5-6,9-10H2,1H3,(H,18,19)
• InChIKey: NJSZNTCCHPBTHQ-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]methyl}piperidine
• IUPAC传统名: 1-[(5-methyl-2H-pyrazol-3-yl)methyl]-4-{[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]methyl}piperidine
• 别名: 1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-{[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]methyl}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): 0.06448427
• LogD (pH = 7.4): 1.8084234
• Log P: 2.401183
• 摩尔折射率: 108.2265 cm^3
• 极化性: 37.643654 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 2.32
• LOG S: -2.67
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5