2-{3-[1-(3-hydroxypropyl)-1H-pyrazol-3-yl]phenyl}-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 652212
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)N(C)C)c(c2cc(c3nn(cc3)CCCO)ccc2)nccc1
• Canonical SMILES: OCCCn1ccc(n1)c1cccc(c1)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C20H22N4O2/c1-23(2)20(26)17-8-4-10-21-19(17)16-7-3-6-15(14-16)18-9-12-24(22-18)11-5-13-25/h3-4,6-10,12,14,25H,5,11,13H2,1-2H3
• InChIKey: LRXZRXMBHYVUQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(3-hydroxypropyl)-1H-pyrazol-3-yl]phenyl}-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-{3-[1-(3-hydroxypropyl)pyrazol-3-yl]phenyl}-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-{3-[1-(3-hydroxypropyl)-1H-pyrazol-3-yl]phenyl}-N,N-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 15.920108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.914656
• LogD (pH = 7.4): 1.9173999
• Log P: 1.9174349
• 摩尔折射率: 112.3624 cm^3
• 极化性: 40.747433 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.94
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6