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

• ChemBase编号: 501317
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N(Cc1ccccn1)Cc1cccc(c1)OCC1COCC1)C
• InChI: InChI=1S/C24H28N4O3/c1-18-12-23(27(2)26-18)24(29)28(15-21-7-3-4-10-25-21)14-19-6-5-8-22(13-19)31-17-20-9-11-30-16-20/h3-8,10,12-13,20H,9,11,14-17H2,1-2H3
• InChIKey: VZZNGZMPGBNNSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.906542
• LogD (pH = 7.4): 1.9240903
• Log P: 1.9243189
• 摩尔折射率: 129.9052 cm^3
• 极化性: 45.317627 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.02
• LOG S: -4.72
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 8