N-benzyl-1-methyl-5-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 853096
• 分子式: C26H33N5OS
• 平均质量: 463.63812
• 单一同位素质量: 463.2405817
• SMILES: c12c(nn(c1CCN(C2)Cc1sc(cc1)CN1CCCCC1)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccc(s1)CN1CCCCC1)C)NCc1ccccc1
• InChI: InChI=1S/C26H33N5OS/c1-29-24-12-15-31(18-22-11-10-21(33-22)17-30-13-6-3-7-14-30)19-23(24)25(28-29)26(32)27-16-20-8-4-2-5-9-20/h2,4-5,8-11H,3,6-7,12-19H2,1H3,(H,27,32)
• InChIKey: HPPYHSFMFSGLGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.091644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4819688
• LogD (pH = 7.4): 2.232663
• Log P: 3.8198874
• 摩尔折射率: 146.9886 cm^3
• 极化性: 51.34321 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.07
• LOG S: -5.3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7