N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 786630
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-22-18(13-17(21-22)15-7-3-2-4-8-15)19(25)20-10-12-23-11-6-5-9-16(23)14-24/h2-4,7-8,13,16,24H,5-6,9-12,14H2,1H3,(H,20,25)
• InChIKey: PPLOSRSTJGYYCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-methyl-5-phenylpyrazole-3-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.530692
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.74879634
• LogD (pH = 7.4): 1.0086459
• Log P: 1.6671748
• 摩尔折射率: 109.7018 cm^3
• 极化性: 38.837322 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 1.08
• LOG S: -2.62
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6