1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-N,5-dimethyl-N-(1-methylpiperidin-4-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 382132
• 分子式: C24H26N6O2
• 平均质量: 430.50224
• 单一同位素质量: 430.2117241
• SMILES: c1(c(n(c2nc(c3oc4c(c3)cccc4)ccn2)nc1)C)C(=O)N(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cnn(c1C)c1nccc(n1)c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C24H26N6O2/c1-16-19(23(31)29(3)18-9-12-28(2)13-10-18)15-26-30(16)24-25-11-8-20(27-24)22-14-17-6-4-5-7-21(17)32-22/h4-8,11,14-15,18H,9-10,12-13H2,1-3H3
• InChIKey: LECPVZHWKPSYPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-N,5-dimethyl-N-(1-methylpiperidin-4-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-N,5-dimethyl-N-(1-methylpiperidin-4-yl)pyrazole-4-carboxamide
• 别名: 1-[4-(1-benzofuran-2-yl)-2-pyrimidinyl]-N,5-dimethyl-N-(1-methyl-4-piperidinyl)-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): -0.4187326
• LogD (pH = 7.4): 1.3336961
• Log P: 2.4509
• 摩尔折射率: 123.9854 cm^3
• 极化性: 48.598667 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.34
• LOG S: -4.83
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4