N-[(3,4-dimethoxyphenyl)methyl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 376037
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: n1(nc(cc1C)C)CCC(=O)N(Cc1cc(c(cc1)OC)OC)Cc1ncccc1
• Canonical SMILES: COc1ccc(cc1OC)CN(C(=O)CCn1nc(cc1C)C)Cc1ccccn1
• InChI: InChI=1S/C23H28N4O3/c1-17-13-18(2)27(25-17)12-10-23(28)26(16-20-7-5-6-11-24-20)15-19-8-9-21(29-3)22(14-19)30-4/h5-9,11,13-14H,10,12,15-16H2,1-4H3
• InChIKey: OEANJKXNXYBGRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)propanamide
• 别名: N-(3,4-dimethoxybenzyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.064143
• LogD (pH = 7.4): 2.0845804
• Log P: 2.084846
• 摩尔折射率: 126.5747 cm^3
• 极化性: 44.39824 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.82
• LOG S: -4.48
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7