3-(3-methyl-1H-pyrazol-1-yl)-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 449206
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: n1n(ccc1C)CCC(=O)N(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)CCn1ccc(n1)C)Cc1ccncc1)C
• InChI: InChI=1S/C24H30N4O2/c1-19(2)18-30-23-6-4-21(5-7-23)16-27(17-22-8-12-25-13-9-22)24(29)11-15-28-14-10-20(3)26-28/h4-10,12-14,19H,11,15-18H2,1-3H3
• InChIKey: VNPKXEIZJWLGDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1H-pyrazol-1-yl)-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-{[4-(2-methylpropoxy)phenyl]methyl}-3-(3-methylpyrazol-1-yl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-(4-isobutoxybenzyl)-3-(3-methyl-1H-pyrazol-1-yl)-N-(4-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.095112
• LogD (pH = 7.4): 3.2041543
• Log P: 3.2057874
• 摩尔折射率: 129.2282 cm^3
• 极化性: 45.639767 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -5.16
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9