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

• ChemBase编号: 672232
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C19H26N6O/c1-14(2)24-13-20-21-18(24)12-22(4)11-17-15(3)23(5)25(19(17)26)16-9-7-6-8-10-16/h6-10,13-14H,11-12H2,1-5H3
• InChIKey: LFIRBIGWDYWQLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-({[(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]methyl}-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): 0.045994923
• LogD (pH = 7.4): 0.73610145
• Log P: 0.7582746
• 摩尔折射率: 105.4501 cm^3
• 极化性: 38.917355 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.77
• 极化表面积: 60.88 Å^2
• 可自由旋转的化学键: 6