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

• ChemBase编号: 669877
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(C(=O)NC(c2n(cnn2)CCCOC)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1cc2CCCc2nc1OC)C
• InChI: InChI=1S/C18H25N5O3/c1-12(16-22-19-11-23(16)8-5-9-25-2)20-17(24)14-10-13-6-4-7-15(13)21-18(14)26-3/h10-12H,4-9H2,1-3H3,(H,20,24)
• InChIKey: XLVCNENXWMTROJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.366181
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6717668
• LogD (pH = 7.4): 0.6724113
• Log P: 0.67241997
• 摩尔折射率: 99.5204 cm^3
• 极化性: 36.674007 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.11
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 8