1-ethyl-3-(2-methylpropyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 664332
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC(Cc1ncccc1C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NC(Cc1ncccc1C)C)CC(C)C
• InChI: InChI=1S/C19H28N4O/c1-6-23-18(12-16(22-23)10-13(2)3)19(24)21-15(5)11-17-14(4)8-7-9-20-17/h7-9,12-13,15H,6,10-11H2,1-5H3,(H,21,24)
• InChIKey: VEDMDVFVNOFPQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(2-methylpropyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-(2-methylpropyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.527959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9416425
• LogD (pH = 7.4): 3.0690901
• Log P: 3.0710068
• 摩尔折射率: 108.0235 cm^3
• 极化性: 36.846985 Å^3
• 极化表面积: 59.81 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: 2.34
• LOG S: -2.29
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7