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

• ChemBase编号: 347070
• 分子式: C31H34N4O3
• 平均质量: 510.62666
• 单一同位素质量: 510.26309097
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N(Cc2cc(OCC3COCC3)ccc2)Cc2ncccc2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)C(=O)N(Cc1ccccn1)Cc1cccc(c1)OCC1COCC1
• InChI: InChI=1S/C31H34N4O3/c1-23-15-24(2)35(33-23)19-25-7-5-9-28(16-25)31(36)34(20-29-10-3-4-13-32-29)18-26-8-6-11-30(17-26)38-22-27-12-14-37-21-27/h3-11,13,15-17,27H,12,14,18-22H2,1-2H3
• InChIKey: XXZGRIJJHSSBCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9079247
• LogD (pH = 7.4): 3.92809
• Log P: 3.9283524
• 摩尔折射率: 159.79 cm^3
• 极化性: 56.65946 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.35
• LOG S: -7.49
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 10