N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methylbenzamide

• ChemBase编号: 429990
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N(Cc2nc(no2)C2CC2)C)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)C(=O)N(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C19H21N5O2/c1-12-9-13(2)24(21-12)16-6-4-5-15(10-16)19(25)23(3)11-17-20-18(22-26-17)14-7-8-14/h4-6,9-10,14H,7-8,11H2,1-3H3
• InChIKey: JJPNTXVFHPRTRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methylbenzamide
• IUPAC传统名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-(3,5-dimethylpyrazol-1-yl)-N-methylbenzamide
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5121486
• LogD (pH = 7.4): 2.5134459
• Log P: 2.5134623
• 摩尔折射率: 99.612 cm^3
• 极化性: 36.875984 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.41
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5