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

• ChemBase编号: 479477
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(ncnn1C)C(NC(=O)c1c(nc2c(c1)CCC2)OC)CC(C)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NC(c1ncnn1C)CC(C)C
• InChI: InChI=1S/C18H25N5O2/c1-11(2)8-15(16-19-10-20-23(16)3)21-17(24)13-9-12-6-5-7-14(12)22-18(13)25-4/h9-11,15H,5-8H2,1-4H3,(H,21,24)
• InChIKey: RGCDKGSZWHSCKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.378219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5095491
• LogD (pH = 7.4): 2.5101242
• Log P: 2.5101318
• 摩尔折射率: 107.2949 cm^3
• 极化性: 35.94297 Å^3
• 极化表面积: 81.93 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: 1
• Log P: 2.69
• LOG S: -4.0
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6