2-methoxy-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 403141
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1c(n[nH]c1CCNC(=O)c1c(nc2c(c1)CCC2)OC)c1cnccc1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C19H20N6O2/c1-27-19-14(10-12-4-2-6-15(12)22-19)18(26)21-9-7-16-23-17(25-24-16)13-5-3-8-20-11-13/h3,5,8,10-11H,2,4,6-7,9H2,1H3,(H,21,26)(H,23,24,25)
• InChIKey: OVWYZVXFCHCJMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.9310026
• 摩尔折射率: 111.865 cm^3
• 极化性: 38.027878 Å^3
• 极化表面积: 105.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 7.985347
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9222645
• LogD (pH = 7.4): 1.8337606

Provided by Chembridge

• Log P: 2.03
• LOG S: -3.59
• 极化表面积: 105.68 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2