1-[(5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}thiophen-3-yl)methyl]piperidine

• ChemBase编号: 689883
• 分子式: C17H24N4S
• 平均质量: 316.46426
• 单一同位素质量: 316.17216779
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1scc(c1)CN1CCCCC1
• Canonical SMILES: C1CCN(CC1)Cc1csc(c1)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C17H24N4S/c1-2-5-20(6-3-1)10-14-8-16(22-13-14)12-21-7-4-17-15(11-21)9-18-19-17/h8-9,13H,1-7,10-12H2,(H,18,19)
• InChIKey: XDBSBSUPBAJVQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}thiophen-3-yl)methyl]piperidine
• IUPAC传统名: 1-[(5-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}thiophen-3-yl)methyl]piperidine
• 别名: 5-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.7839985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7374499
• LogD (pH = 7.4): 1.2840903
• Log P: 2.717656
• 摩尔折射率: 93.2071 cm^3
• 极化性: 35.301823 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.05
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4