N-cyclopropyl-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 443582
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: n1(nc(c(c1C)CC(=O)N(C1CC1)Cc1nccs1)C)c1ccccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccs1)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H22N4OS/c1-14-18(15(2)24(22-14)17-6-4-3-5-7-17)12-20(25)23(16-8-9-16)13-19-21-10-11-26-19/h3-7,10-11,16H,8-9,12-13H2,1-2H3
• InChIKey: UTGPZIIHNISCFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: N-cyclopropyl-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5890553
• LogD (pH = 7.4): 2.5901368
• Log P: 2.5901506
• 摩尔折射率: 103.4433 cm^3
• 极化性: 39.822422 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.84
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6