N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 380852
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1n[nH]c(c1)c1ccc(cc1)C
• InChI: InChI=1S/C19H26N4O2/c1-14-5-7-15(8-6-14)17-12-18(22-21-17)19(25)20-9-11-23-10-3-2-4-16(23)13-24/h5-8,12,16,24H,2-4,9-11,13H2,1H3,(H,20,25)(H,21,22)
• InChIKey: DFQSFPUGJLQQRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-5-(4-methylphenyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.102163
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.28296608
• LogD (pH = 7.4): 1.4587878
• Log P: 1.7966554
• 摩尔折射率: 99.527 cm^3
• 极化性: 38.834644 Å^3
• 极化表面积: 81.25 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: 3
• Log P: 1.36
• LOG S: -2.86
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6