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

• ChemBase编号: 719468
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(n(nc1C)CCCNC(=O)c1c(nc2c(c1)CCC2)OC)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C17H23N5O2/c1-11-19-12(2)22(21-11)9-5-8-18-16(23)14-10-13-6-4-7-15(13)20-17(14)24-3/h10H,4-9H2,1-3H3,(H,18,23)
• InChIKey: RYRYAOPNWRBFAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.435585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3482976
• LogD (pH = 7.4): 1.3497767
• Log P: 1.349796
• 摩尔折射率: 103.2073 cm^3
• 极化性: 34.0343 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: 1.57
• LOG S: -2.94
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6