1-ethyl-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 648853
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)n(nc(c1)CC(C)C)CC
• Canonical SMILES: COCC(N(C(=O)c1cc(nn1CC)CC(C)C)C)c1ccccn1
• InChI: InChI=1S/C19H28N4O2/c1-6-23-17(12-15(21-23)11-14(2)3)19(24)22(4)18(13-25-5)16-9-7-8-10-20-16/h7-10,12,14,18H,6,11,13H2,1-5H3
• InChIKey: HNTGTMGWVSZYMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.280231
• LogD (pH = 7.4): 2.2924957
• Log P: 2.2926545
• 摩尔折射率: 109.5496 cm^3
• 极化性: 37.618214 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -1.27
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8