N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-4-phenylpyridine-3-carboxamide

• ChemBase编号: 641671
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(C(=O)NCCCn2cncc2)c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C(c1c(C)nccc1c1ccccc1)NCCCn1cncc1
• InChI: InChI=1S/C19H20N4O/c1-15-18(17(8-10-21-15)16-6-3-2-4-7-16)19(24)22-9-5-12-23-13-11-20-14-23/h2-4,6-8,10-11,13-14H,5,9,12H2,1H3,(H,22,24)
• InChIKey: BBUXIURECYUWSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-4-phenylpyridine-3-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2-methyl-4-phenylpyridine-3-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-4-phenylnicotinamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• Log P: 2.12
• LOG S: -3.35
• 极化表面积: 59.81 Å^2
• 质子受体: 3
• 质子供体: 1

JChem

• 里宾斯基五规则: true
• LogD (pH = 7.4): 1.5051539
• Log P: 1.575372
• 摩尔折射率: 94.4098 cm^3
• 极化性: 36.929672 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• Acid pKa: 14.763914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9347866