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

• ChemBase编号: 347122
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(C(=O)NC(c2n(cnn2)CCOC)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COCCn1cnnc1C(NC(=O)c1cc2CCCc2nc1OC)C
• InChI: InChI=1S/C17H23N5O3/c1-11(15-21-18-10-22(15)7-8-24-2)19-16(23)13-9-12-5-4-6-14(12)20-17(13)25-3/h9-11H,4-8H2,1-3H3,(H,19,23)
• InChIKey: NPRPNYPRSGVGIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{1-[4-(2-methoxyethyl)-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-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-{1-[4-(2-methoxyethyl)-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: 13.365226
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6118109
• LogD (pH = 7.4): 0.6124516
• Log P: 0.6124602
• 摩尔折射率: 94.655 cm^3
• 极化性: 34.842594 Å^3
• 极化表面积: 91.16 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: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.82
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 7