3,5-dimethyl-1-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}-1H-pyrazole

• ChemBase编号: 596878
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C17H25N5O/c1-11(2)15-9-16(20(5)19-15)17(23)21-7-6-14(10-21)22-13(4)8-12(3)18-22/h8-9,11,14H,6-7,10H2,1-5H3
• InChIKey: NIQLIRYJZJHPOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}-1H-pyrazole
• IUPAC传统名: 1-[1-(5-isopropyl-2-methylpyrazole-3-carbonyl)pyrrolidin-3-yl]-3,5-dimethylpyrazole
• 别名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-3-isopropyl-1-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4998633
• LogD (pH = 7.4): 1.50267
• Log P: 1.502706
• 摩尔折射率: 112.8038 cm^3
• 极化性: 33.756733 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: 0.5
• LOG S: -1.93
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3