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

• ChemBase编号: 630950
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2ccc(Cn3nc(cc3C)C)cc2)CC1
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)N1CCC(C1)n1nc(cc1C)C)C
• InChI: InChI=1S/C22H27N5O/c1-15-11-17(3)26(23-15)13-19-5-7-20(8-6-19)22(28)25-10-9-21(14-25)27-18(4)12-16(2)24-27/h5-8,11-12,21H,9-10,13-14H2,1-4H3
• InChIKey: QWDNLFUISBKIOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2576802
• LogD (pH = 7.4): 2.2631474
• Log P: 2.2632172
• 摩尔折射率: 133.4872 cm^3
• 极化性: 41.407284 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.57
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4