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

• ChemBase编号: 463483
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)n(nc(c1)CC(C)C)C
• Canonical SMILES: COCC(N(C(=O)c1cc(nn1C)CC(C)C)C)c1ccccn1
• InChI: InChI=1S/C18H26N4O2/c1-13(2)10-14-11-16(22(4)20-14)18(23)21(3)17(12-24-5)15-8-6-7-9-19-15/h6-9,11,13,17H,10,12H2,1-5H3
• InChIKey: RMEOVHNIWKUMOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,1-dimethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2-dimethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-N-[2-methoxy-1-(2-pyridinyl)ethyl]-N,1-dimethyl-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): 1.9234177
• LogD (pH = 7.4): 1.9356878
• Log P: 1.9358466
• 摩尔折射率: 104.801 cm^3
• 极化性: 35.779247 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 0.46
• LOG S: -0.7
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7