N-(3-hydroxypropyl)-4-(1H-imidazol-1-yl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 688107
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C(=O)(N(Cc1ccncc1)CCCO)c1ccc(n2cncc2)cc1
• Canonical SMILES: OCCCN(C(=O)c1ccc(cc1)n1cncc1)Cc1ccncc1
• InChI: InChI=1S/C19H20N4O2/c24-13-1-11-22(14-16-6-8-20-9-7-16)19(25)17-2-4-18(5-3-17)23-12-10-21-15-23/h2-10,12,15,24H,1,11,13-14H2
• InChIKey: RGRACEHBNDADPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-4-(1H-imidazol-1-yl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-(3-hydroxypropyl)-4-(imidazol-1-yl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-(3-hydroxypropyl)-4-(1H-imidazol-1-yl)-N-(pyridin-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.932488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3261223
• LogD (pH = 7.4): 0.8768928
• Log P: 0.91106117
• 摩尔折射率: 106.4916 cm^3
• 极化性: 36.921562 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -1.72
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7