1-(2-ethoxyethyl)-N,3-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 672527
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N(Cc1ccc(cc1)n1cccn1)C)C
• InChI: InChI=1S/C20H25N5O2/c1-4-27-13-12-25-19(14-16(2)22-25)20(26)23(3)15-17-6-8-18(9-7-17)24-11-5-10-21-24/h5-11,14H,4,12-13,15H2,1-3H3
• InChIKey: KTKUTWADUVNQRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-N,3-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-(2-ethoxyethyl)-N,5-dimethyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyrazole-3-carboxamide
• 别名: 1-(2-ethoxyethyl)-N,3-dimethyl-N-[4-(1H-pyrazol-1-yl)benzyl]-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): 1.8704304
• LogD (pH = 7.4): 1.8705916
• Log P: 1.8705937
• 摩尔折射率: 117.0686 cm^3
• 极化性: 40.065258 Å^3
• 极化表面积: 65.18 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: 0.86
• LOG S: -2.61
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 8