1-ethyl-N-methyl-N-[(4-phenylphenyl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 862853
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(Cc1ccc(c2ccccc2)cc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1ccc(cc1)c1ccccc1)C)C(C)C
• InChI: InChI=1S/C23H27N3O/c1-5-26-22(15-21(24-26)17(2)3)23(27)25(4)16-18-11-13-20(14-12-18)19-9-7-6-8-10-19/h6-15,17H,5,16H2,1-4H3
• InChIKey: OZZJNUKGNKEGBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-N-[(4-phenylphenyl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-methyl-N-[(4-phenylphenyl)methyl]pyrazole-3-carboxamide
• 别名: N-(4-biphenylylmethyl)-1-ethyl-3-isopropyl-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7224293
• LogD (pH = 7.4): 4.7224975
• Log P: 4.722498
• 摩尔折射率: 122.001 cm^3
• 极化性: 43.297157 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.9
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6