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

• ChemBase编号: 740233
• 分子式: C27H32N6O2
• 平均质量: 472.58198
• 单一同位素质量: 472.25867429
• SMILES: c1(c(n(c2nc(c3oc4c(c3)cccc4)ccn2)nc1)C1CC1)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc2c(o1)cccc2)CC)CC
• InChI: InChI=1S/C27H32N6O2/c1-4-31(5-2)15-16-32(6-3)26(34)21-18-29-33(25(21)19-11-12-19)27-28-14-13-22(30-27)24-17-20-9-7-8-10-23(20)35-24/h7-10,13-14,17-19H,4-6,11-12,15-16H2,1-3H3
• InChIKey: ORXVFOOOXQTKSK-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-[2-(diethylamino)ethyl]-N-ethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[2-(diethylamino)ethyl]-N-ethylpyrazole-4-carboxamide
• 别名: 1-[4-(1-benzofuran-2-yl)-2-pyrimidinyl]-5-cyclopropyl-N-[2-(diethylamino)ethyl]-N-ethyl-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): 0.72973
• LogD (pH = 7.4): 2.317224
• Log P: 3.9369316
• 摩尔折射率: 137.9926 cm^3
• 极化性: 54.130905 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.96
• LOG S: -5.35
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6