1,5-dimethyl-2-phenyl-4-({[1-(pyrimidin-2-yl)piperidin-3-yl]amino}methyl)-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 744522
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CNC1CN(c2ncccn2)CCC1
• Canonical SMILES: Cc1n(C)n(c(=O)c1CNC1CCCN(C1)c1ncccn1)c1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-16-19(20(28)27(25(16)2)18-9-4-3-5-10-18)14-24-17-8-6-13-26(15-17)21-22-11-7-12-23-21/h3-5,7,9-12,17,24H,6,8,13-15H2,1-2H3
• InChIKey: JISLVKNDOXJTIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-2-phenyl-4-({[1-(pyrimidin-2-yl)piperidin-3-yl]amino}methyl)-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-2-phenyl-4-({[1-(pyrimidin-2-yl)piperidin-3-yl]amino}methyl)pyrazol-3-one
• 别名: 1,5-dimethyl-2-phenyl-4-({[1-(2-pyrimidinyl)-3-piperidinyl]amino}methyl)-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.112229
• LogD (pH = 7.4): 0.504613
• Log P: 1.7900547
• 摩尔折射率: 111.3198 cm^3
• 极化性: 41.68639 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -4.03
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5