3,5-dimethyl-1-[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]-1H-pyrazole

• ChemBase编号: 363048
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-15-13-16(2)25(22-15)18-11-12-24(14-18)21(26)20-10-9-19(23(20)3)17-7-5-4-6-8-17/h4-10,13,18H,11-12,14H2,1-3H3
• InChIKey: VFRUDWUKUCREAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-[1-(1-methyl-5-phenylpyrrole-2-carbonyl)pyrrolidin-3-yl]pyrazole
• 别名: 3,5-dimethyl-1-{1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-3-pyrrolidinyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5679712
• LogD (pH = 7.4): 2.5707054
• Log P: 2.5707402
• 摩尔折射率: 114.7767 cm^3
• 极化性: 40.150616 Å^3
• 极化表面积: 43.06 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: 2
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.4
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 3