1,3,5-trimethyl-4-[1-methyl-5-(2-phenylpyrrolidine-1-carbonyl)-1H-pyrazol-3-yl]-1H-pyrazole

• ChemBase编号: 457002
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(C(=O)N2C(c3ccccc3)CCC2)cc(c2c(nn(c2C)C)C)nn1C
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)N1CCCC1c1ccccc1)C)C
• InChI: InChI=1S/C21H25N5O/c1-14-20(15(2)24(3)22-14)17-13-19(25(4)23-17)21(27)26-12-8-11-18(26)16-9-6-5-7-10-16/h5-7,9-10,13,18H,8,11-12H2,1-4H3
• InChIKey: CWMJIWQHPUHYIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5-trimethyl-4-[1-methyl-5-(2-phenylpyrrolidine-1-carbonyl)-1H-pyrazol-3-yl]-1H-pyrazole
• IUPAC传统名: 1,3,5-trimethyl-4-[1-methyl-5-(2-phenylpyrrolidine-1-carbonyl)pyrazol-3-yl]pyrazole
• 别名: 1,1',3',5'-tetramethyl-5-[(2-phenylpyrrolidin-1-yl)carbonyl]-1H,1'H-3,4'-bipyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5999782
• LogD (pH = 7.4): 2.6009915
• Log P: 2.6010044
• 摩尔折射率: 128.9433 cm^3
• 极化性: 41.02076 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.85
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3