N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 391869
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(C(=O)NC(Cn2cncc2)c2ccccc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C19H23N5O/c1-3-10-24-15(2)17(12-21-24)19(25)22-18(13-23-11-9-20-14-23)16-7-5-4-6-8-16/h4-9,11-12,14,18H,3,10,13H2,1-2H3,(H,22,25)
• InChIKey: HLSCKUMQGBZNBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)-1-phenylethyl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.824571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.714285
• LogD (pH = 7.4): 2.1787338
• Log P: 2.245481
• 摩尔折射率: 109.5821 cm^3
• 极化性: 36.86369 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.82
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7