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

• ChemBase编号: 333918
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(Cc1c(nns1)C)C
• Canonical SMILES: CN(Cc1c(C)n(n(c1=O)c1ccccc1)C)Cc1snnc1C
• InChI: InChI=1S/C17H21N5OS/c1-12-16(24-19-18-12)11-20(3)10-15-13(2)21(4)22(17(15)23)14-8-6-5-7-9-14/h5-9H,10-11H2,1-4H3
• InChIKey: KYFZXJKTNLMNNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-4-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)-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): 0.2341163
• LogD (pH = 7.4): 1.5071387
• Log P: 1.619518
• 摩尔折射率: 97.5616 cm^3
• 极化性: 36.235493 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 0.12
• LOG S: -3.11
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5