1-{1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-1H-pyrazole-4-carbonyl}-N,N-diethylpyrrolidin-3-amine

• ChemBase编号: 379135
• 分子式: C27H30N6O2
• 平均质量: 470.5661
• 单一同位素质量: 470.24302423
• SMILES: c1(c(n(c2nc(c3oc4c(c3)cccc4)ccn2)nc1)C1CC1)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc2c(o1)cccc2)CC
• InChI: InChI=1S/C27H30N6O2/c1-3-31(4-2)20-12-14-32(17-20)26(34)21-16-29-33(25(21)18-9-10-18)27-28-13-11-22(30-27)24-15-19-7-5-6-8-23(19)35-24/h5-8,11,13,15-16,18,20H,3-4,9-10,12,14,17H2,1-2H3
• InChIKey: WFBAIQDZCJBQEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-1H-pyrazole-4-carbonyl}-N,N-diethylpyrrolidin-3-amine
• IUPAC传统名: 1-{1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carbonyl}-N,N-diethylpyrrolidin-3-amine
• 别名: 1-({1-[4-(1-benzofuran-2-yl)-2-pyrimidinyl]-5-cyclopropyl-1H-pyrazol-4-yl}carbonyl)-N,N-diethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.18366463
• LogD (pH = 7.4): 1.5729384
• Log P: 3.5283256
• 摩尔折射率: 135.8106 cm^3
• 极化性: 53.39671 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.28
• LOG S: -5.05
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4