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

• ChemBase编号: 375354
• 分子式: C22H26N4S
• 平均质量: 378.53364
• 单一同位素质量: 378.18781785
• SMILES: c12c(n[nH]c1CCN(C2)C1CCN(CC1)c1ccccc1)Cc1sccc1
• Canonical SMILES: c1ccc(cc1)N1CCC(CC1)N1CCc2c(C1)c(n[nH]2)Cc1cccs1
• InChI: InChI=1S/C22H26N4S/c1-2-5-17(6-3-1)25-11-8-18(9-12-25)26-13-10-21-20(16-26)22(24-23-21)15-19-7-4-14-27-19/h1-7,14,18H,8-13,15-16H2,(H,23,24)
• InChIKey: DNUQYCGDZYKFFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-[3-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]piperidine
• IUPAC传统名: 1-phenyl-4-[3-(thiophen-2-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]piperidine
• 别名: 5-(1-phenyl-4-piperidinyl)-3-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.4774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1811929
• LogD (pH = 7.4): 2.9616387
• Log P: 3.7465324
• 摩尔折射率: 113.7385 cm^3
• 极化性: 42.596687 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: 2
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.32
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4