1,3-dimethyl-N-{[3-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 332478
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1cc(OC2CCOC2)ccc1)Cc1ccncc1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N(Cc1ccncc1)Cc1cccc(c1)OC1COCC1)C
• InChI: InChI=1S/C23H26N4O3/c1-17-12-22(26(2)25-17)23(28)27(14-18-6-9-24-10-7-18)15-19-4-3-5-20(13-19)30-21-8-11-29-16-21/h3-7,9-10,12-13,21H,8,11,14-16H2,1-2H3
• InChIKey: JGHCMKYKJUXISX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{[3-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-{[3-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
• 别名: 1,3-dimethyl-N-(4-pyridinylmethyl)-N-[3-(tetrahydro-3-furanyloxy)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6155828
• LogD (pH = 7.4): 1.7236775
• Log P: 1.7252985
• 摩尔折射率: 125.4438 cm^3
• 极化性: 43.477047 Å^3
• 极化表面积: 69.48 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: 6
• 质子供体: 0
• Log P: 0.95
• LOG S: -3.29
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7