2-methoxy-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 434639
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCc1c(n[nH]c1)c1sccc1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C18H18N4O2S/c1-24-18-13(8-11-4-2-5-14(11)21-18)17(23)19-9-12-10-20-22-16(12)15-6-3-7-25-15/h3,6-8,10H,2,4-5,9H2,1H3,(H,19,23)(H,20,22)
• InChIKey: DNFKUKFQQKUZBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.183439
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9865901
• LogD (pH = 7.4): 2.9871504
• Log P: 2.9871583
• 摩尔折射率: 97.0644 cm^3
• 极化性: 37.291466 Å^3
• 极化表面积: 79.9 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: 3.54
• LOG S: -4.81
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5