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

• ChemBase编号: 663241
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCC(NC(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C19H27N3O2/c1-13(2)17-12-18(22(4)21-17)19(23)20-14(3)6-7-15-8-10-16(24-5)11-9-15/h8-14H,6-7H2,1-5H3,(H,20,23)
• InChIKey: QHUHXRDVTIMVBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.541825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.486846
• LogD (pH = 7.4): 3.4869213
• Log P: 3.4869225
• 摩尔折射率: 107.4575 cm^3
• 极化性: 36.656654 Å^3
• 极化表面积: 56.15 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: 2.83
• LOG S: -4.02
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7