N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 448310
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c12C(C(=O)NCCc3cc(c(cc3)OCCC)OC)NCCc2[nH]cn1
• Canonical SMILES: CCCOc1ccc(cc1OC)CCNC(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C19H26N4O3/c1-3-10-26-15-5-4-13(11-16(15)25-2)6-8-21-19(24)18-17-14(7-9-20-18)22-12-23-17/h4-5,11-12,18,20H,3,6-10H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: KJPWCFUSBNJRIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.884703
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.02548945
• LogD (pH = 7.4): 1.1139678
• Log P: 1.2139583
• 摩尔折射率: 99.3017 cm^3
• 极化性: 38.436974 Å^3
• 极化表面积: 88.27 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: 5
• 质子供体: 3
• Log P: 0.52
• LOG S: -2.26
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 8