5-{[2-(cyclopentyloxy)phenyl]methyl}-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 543063
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1c(OC2CCCC2)cccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C20H26N4O2/c1-21-20(25)19-16-13-24(11-10-17(16)22-23-19)12-14-6-2-5-9-18(14)26-15-7-3-4-8-15/h2,5-6,9,15H,3-4,7-8,10-13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: RRAYCFUUIZMPPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(cyclopentyloxy)phenyl]methyl}-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-{[2-(cyclopentyloxy)phenyl]methyl}-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[2-(cyclopentyloxy)benzyl]-N-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.396582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0771608
• LogD (pH = 7.4): 2.1368804
• Log P: 2.2043598
• 摩尔折射率: 102.3615 cm^3
• 极化性: 38.64522 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 1.12
• LOG S: -2.74
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5