N-(2-methoxyethyl)-1-methyl-3-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 861394
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(nn1C)CC(C)C)Cc1cccnc1
• InChI: InChI=1S/C18H26N4O2/c1-14(2)10-16-11-17(21(3)20-16)18(23)22(8-9-24-4)13-15-6-5-7-19-12-15/h5-7,11-12,14H,8-10,13H2,1-4H3
• InChIKey: OMENOXBUYORLJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-methyl-3-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-2-methyl-5-(2-methylpropyl)-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-N-(2-methoxyethyl)-1-methyl-N-(pyridin-3-ylmethyl)-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): 1.570073
• LogD (pH = 7.4): 1.6414078
• Log P: 1.6424184
• 摩尔折射率: 105.5779 cm^3
• 极化性: 35.77902 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: 0.36
• LOG S: -0.62
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8