3,5-dimethyl-1-{1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidin-3-yl}-1H-pyrazole

• ChemBase编号: 463059
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2ccc(c3n[nH]cc3)cc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C19H21N5O/c1-13-11-14(2)24(22-13)17-8-10-23(12-17)19(25)16-5-3-15(4-6-16)18-7-9-20-21-18/h3-7,9,11,17H,8,10,12H2,1-2H3,(H,20,21)
• InChIKey: CVYVPMMWUOWCLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-{1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidin-3-yl}-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-{1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidin-3-yl}pyrazole
• 别名: 3,5-dimethyl-1-{1-[4-(1H-pyrazol-3-yl)benzoyl]-3-pyrrolidinyl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 14.759226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1142948
• LogD (pH = 7.4): 2.1171753
• Log P: 2.1172123
• 摩尔折射率: 108.6816 cm^3
• 极化性: 37.47979 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 1.3
• LOG S: -2.76
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3