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

• ChemBase编号: 723232
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: CN(Cc1c(C)n(n(c1=O)c1ccccc1)C)Cc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C22H25N5O/c1-15-10-11-19-20(12-15)24-21(23-19)14-25(3)13-18-16(2)26(4)27(22(18)28)17-8-6-5-7-9-17/h5-12H,13-14H2,1-4H3,(H,23,24)
• InChIKey: UJYDBJYBTOOGHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.750757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2441982
• LogD (pH = 7.4): 2.5225234
• Log P: 2.6398168
• 摩尔折射率: 112.1667 cm^3
• 极化性: 43.64636 Å^3
• 极化表面积: 55.47 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: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.37
• 极化表面积: 58.85 Å^2
• 可自由旋转的化学键: 5