N-[2-(1H-imidazol-4-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 373429
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H17N5O2/c1-23-13-4-2-3-11(7-13)14-8-15(21-20-14)16(22)18-6-5-12-9-17-10-19-12/h2-4,7-10H,5-6H2,1H3,(H,17,19)(H,18,22)(H,20,21)
• InChIKey: PYLYOXXQPCEBBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.361669
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.2824653
• LogD (pH = 7.4): 1.0150045
• Log P: 1.0716394
• 摩尔折射率: 86.57 cm^3
• 极化性: 33.53213 Å^3
• 极化表面积: 95.69 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: 1.92
• LOG S: -3.11
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 6