2-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 506578
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C16H20N4O3/c1-22-9-12-7-11(19-20-12)8-17-15(21)13-6-10-4-3-5-14(10)18-16(13)23-2/h6-7H,3-5,8-9H2,1-2H3,(H,17,21)(H,19,20)
• InChIKey: UKMVCDQAWSDOEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.764177
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0536023
• LogD (pH = 7.4): 1.0541588
• Log P: 1.0541843
• 摩尔折射率: 86.3327 cm^3
• 极化性: 32.0903 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.82
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 6