2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 338376
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: n1(nc(cc1C)C)CC(=O)N(Cc1cnccc1)Cc1cc(OCC2COCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC1COCC1)CN(C(=O)Cn1nc(cc1C)C)Cc1cccnc1
• InChI: InChI=1S/C26H32N4O4/c1-19-11-20(2)30(28-19)16-26(31)29(15-22-5-4-9-27-13-22)14-21-6-7-24(32-3)25(12-21)34-18-23-8-10-33-17-23/h4-7,9,11-13,23H,8,10,14-18H2,1-3H3
• InChIKey: CAJSIAPESIHHCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[4-methoxy-3-(tetrahydro-3-furanylmethoxy)benzyl]-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7103577
• LogD (pH = 7.4): 1.7840952
• Log P: 1.7851363
• 摩尔折射率: 140.9912 cm^3
• 极化性: 49.892384 Å^3
• 极化表面积: 78.71 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: 7
• 质子供体: 0
• Log P: 1.53
• LOG S: -4.12
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 9