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

• ChemBase编号: 540750
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: n1(c(nnc1C)SCCNC(=O)c1c(nc2c(c1)CCC2)OC)CC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCSc1nnc(n1CC)C
• InChI: InChI=1S/C17H23N5O2S/c1-4-22-11(2)20-21-17(22)25-9-8-18-15(23)13-10-12-6-5-7-14(12)19-16(13)24-3/h10H,4-9H2,1-3H3,(H,18,23)
• InChIKey: UOMJNZUYFFGFNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.424858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6264087
• LogD (pH = 7.4): 1.6273942
• Log P: 1.6274072
• 摩尔折射率: 100.8917 cm^3
• 极化性: 37.118534 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.33
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7