N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 463629
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1cc(n2nc(cc2C)C)ccc1)C
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN(C(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C21H27N5O/c1-14(2)19-12-20(25(6)23-19)21(27)24(5)13-17-8-7-9-18(11-17)26-16(4)10-15(3)22-26/h7-12,14H,13H2,1-6H3
• InChIKey: ATKHJNGYEYPWLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-5-isopropyl-N,2-dimethylpyrazole-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-3-isopropyl-N,1-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1338267
• LogD (pH = 7.4): 3.1351974
• Log P: 3.1352148
• 摩尔折射率: 120.2191 cm^3
• 极化性: 41.05611 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 2.12
• LOG S: -3.67
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5