N-benzyl-1-methyl-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 546236
• 分子式: C25H25N5O
• 平均质量: 411.4989
• 单一同位素质量: 411.20591045
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)C)NCc1ccccc1
• InChI: InChI=1S/C25H25N5O/c1-29-23-12-14-30(16-19-11-13-26-22-10-6-5-9-20(19)22)17-21(23)24(28-29)25(31)27-15-18-7-3-2-4-8-18/h2-11,13H,12,14-17H2,1H3,(H,27,31)
• InChIKey: GPITZBAJVGCGMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-methyl-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-methyl-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-1-methyl-5-(4-quinolinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.091645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1140711
• LogD (pH = 7.4): 2.7664442
• Log P: 3.1404583
• 摩尔折射率: 133.5512 cm^3
• 极化性: 47.488335 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -5.38
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5