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

• ChemBase编号: 607566
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C(C)C)n[nH]c(c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1[nH]nc(c1)C(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)24(12-18-20-9-10-23(18)3)19(25)17-11-16(21-22-17)14-5-7-15(26-4)8-6-14/h5-11,13H,12H2,1-4H3,(H,21,22)
• InChIKey: YZYIJUXPRRVNKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.0285146
• Log P: 2.0470564
• 摩尔折射率: 100.6806 cm^3
• 极化性: 38.9664 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.076201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.498615

Provided by Chembridge

• Log P: 2.27
• LOG S: -3.72
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1