N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 859654
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C21H28N4O2/c1-25-12-9-18-17(13-25)19(24-23-18)20(26)22-14-21(10-3-4-11-21)15-5-7-16(27-2)8-6-15/h5-8H,3-4,9-14H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: WOLSVOKJAXROMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.028793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.78626645
• LogD (pH = 7.4): 2.2358503
• Log P: 2.3436174
• 摩尔折射率: 107.289 cm^3
• 极化性: 40.49004 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: 1.77
• LOG S: -3.4
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5