5-{[2-(cyclopentyloxy)phenyl]methyl}-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 696520
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c2c([nH]n1)CCN(C2)Cc1c(OC2CCCC2)cccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1CN(CC2)Cc1ccccc1OC1CCCC1)C
• InChI: InChI=1S/C21H28N4O2/c1-24(2)21(26)20-17-14-25(12-11-18(17)22-23-20)13-15-7-3-6-10-19(15)27-16-8-4-5-9-16/h3,6-7,10,16H,4-5,8-9,11-14H2,1-2H3,(H,22,23)
• InChIKey: OUSGOSSHVDKNBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(cyclopentyloxy)phenyl]methyl}-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-{[2-(cyclopentyloxy)phenyl]methyl}-N,N-dimethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[2-(cyclopentyloxy)benzyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.942875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3904349
• LogD (pH = 7.4): 2.485156
• Log P: 2.5553613
• 摩尔折射率: 107.5744 cm^3
• 极化性: 40.488857 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 1.02
• LOG S: -2.76
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5