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

• ChemBase编号: 336871
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: n1(nc(cc1C)C)CCC(=O)N(Cc1cnccc1)Cc1cc(OCC2COCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC1COCC1)CN(C(=O)CCn1nc(cc1C)C)Cc1cccnc1
• InChI: InChI=1S/C27H34N4O4/c1-20-13-21(2)31(29-20)11-8-27(32)30(17-23-5-4-10-28-15-23)16-22-6-7-25(33-3)26(14-22)35-19-24-9-12-34-18-24/h4-7,10,13-15,24H,8-9,11-12,16-19H2,1-3H3
• InChIKey: XLFJUXAIWXPFCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.64
• LOG S: -4.62
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 7
• 质子供体: 0

JChem

• 摩尔折射率: 145.6906 cm^3
• 极化性: 51.731903 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9468559
• LogD (pH = 7.4): 2.0211015
• Log P: 2.022149