1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[3-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 821464
• 分子式: C26H28N6O3
• 平均质量: 472.53892
• 单一同位素质量: 472.22228879
• SMILES: n1(c(c(cn1)C(=O)NCCCN1CCOCC1)C1CC1)c1nc(c2oc3c(c2)cccc3)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1cc2c(o1)cccc2)NCCCN1CCOCC1
• InChI: InChI=1S/C26H28N6O3/c33-25(27-9-3-11-31-12-14-34-15-13-31)20-17-29-32(24(20)18-6-7-18)26-28-10-8-21(30-26)23-16-19-4-1-2-5-22(19)35-23/h1-2,4-5,8,10,16-18H,3,6-7,9,11-15H2,(H,27,33)
• InChIKey: NRPLQDAKYNZSIN-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-[3-(morpholin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-N-[3-(morpholin-4-yl)propyl]pyrazole-4-carboxamide
• 别名: 1-[4-(1-benzofuran-2-yl)-2-pyrimidinyl]-5-cyclopropyl-N-[3-(4-morpholinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.491228
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.042444
• LogD (pH = 7.4): 2.357695
• Log P: 2.484291
• 摩尔折射率: 132.79 cm^3
• 极化性: 52.234905 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.13
• LOG S: -5.57
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 8