4-[1-(6-methoxypyridin-3-yl)-1H-imidazol-2-yl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 704626
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(c2n(c3cnc(cc3)OC)ccn2)c(=O)n(n(c1C)C)c1ccccc1
• Canonical SMILES: COc1ccc(cn1)n1ccnc1c1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C20H19N5O2/c1-14-18(20(26)25(23(14)2)15-7-5-4-6-8-15)19-21-11-12-24(19)16-9-10-17(27-3)22-13-16/h4-13H,1-3H3
• InChIKey: WJBFBPTUYIOTKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(6-methoxypyridin-3-yl)-1H-imidazol-2-yl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-[1-(6-methoxypyridin-3-yl)imidazol-2-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-[1-(6-methoxypyridin-3-yl)-1H-imidazol-2-yl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2450461
• LogD (pH = 7.4): 2.2468598
• Log P: 2.246883
• 摩尔折射率: 112.9143 cm^3
• 极化性: 39.26919 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.29
• 极化表面积: 66.87 Å^2
• 可自由旋转的化学键: 4