1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-ethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 784682
• 分子式: C27H24N6O2
• 平均质量: 464.51846
• 单一同位素质量: 464.19607404
• SMILES: c1(c(n(c2nc(c3oc4c(c3)cccc4)ccn2)nc1)C1CC1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc2c(o1)cccc2)Cc1ccncc1
• InChI: InChI=1S/C27H24N6O2/c1-2-32(17-18-9-12-28-13-10-18)26(34)21-16-30-33(25(21)19-7-8-19)27-29-14-11-22(31-27)24-15-20-5-3-4-6-23(20)35-24/h3-6,9-16,19H,2,7-8,17H2,1H3
• InChIKey: JBSHHCYCELRVHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-ethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-ethyl-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-[4-(1-benzofuran-2-yl)-2-pyrimidinyl]-5-cyclopropyl-N-ethyl-N-(4-pyridinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6018643
• LogD (pH = 7.4): 3.7098522
• Log P: 3.7114718
• 摩尔折射率: 132.932 cm^3
• 极化性: 52.081768 Å^3
• 极化表面积: 89.94 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: 3.92
• LOG S: -6.23
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6