N-[3-(dimethylamino)-1-phenylpropyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 821056
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NC(CCN(C)C)c1ccccc1
• Canonical SMILES: CN(CCC(c1ccccc1)NC(=O)c1[nH]nc(c1)c1ccncc1)C
• InChI: InChI=1S/C20H23N5O/c1-25(2)13-10-17(15-6-4-3-5-7-15)22-20(26)19-14-18(23-24-19)16-8-11-21-12-9-16/h3-9,11-12,14,17H,10,13H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: HIWHMAYGSKBQKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-1-phenylpropyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)-1-phenylpropyl]-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(dimethylamino)-1-phenylpropyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.5266075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2986403
• LogD (pH = 7.4): 0.25898355
• Log P: 1.4449389
• 摩尔折射率: 103.3726 cm^3
• 极化性: 40.376637 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.09
• LOG S: -2.68
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7