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

• ChemBase编号: 461853
• 分子式: C30H32N4O4
• 平均质量: 512.59948
• 单一同位素质量: 512.24235552
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N(Cc2cnccc2)Cc2cc(c(OC3CCOC3)cc2)OC)ccc1
• Canonical SMILES: COc1cc(ccc1OC1CCOC1)CN(C(=O)c1cccc(c1)n1nc(cc1C)C)Cc1cccnc1
• InChI: InChI=1S/C30H32N4O4/c1-21-14-22(2)34(32-21)26-8-4-7-25(16-26)30(35)33(19-24-6-5-12-31-17-24)18-23-9-10-28(29(15-23)36-3)38-27-11-13-37-20-27/h4-10,12,14-17,27H,11,13,18-20H2,1-3H3
• InChIKey: ZVOWWKNGHUDBNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4315805
• LogD (pH = 7.4): 3.50412
• Log P: 3.5051458
• 摩尔折射率: 146.6375 cm^3
• 极化性: 56.251945 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.86
• LOG S: -5.92
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 8