1-[4-(furan-2-yl)pyrimidin-2-yl]-N,5-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 485655
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C)C(=O)N(CC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccco1)C
• InChI: InChI=1S/C21H26N6O2/c1-15-17(20(28)26(3)14-16-6-4-10-25(2)13-16)12-23-27(15)21-22-9-8-18(24-21)19-7-5-11-29-19/h5,7-9,11-12,16H,4,6,10,13-14H2,1-3H3
• InChIKey: NQHVOEDJEQUCTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-N,5-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(furan-2-yl)pyrimidin-2-yl]-N,5-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2-furyl)-2-pyrimidinyl]-N,5-dimethyl-N-[(1-methyl-3-piperidinyl)methyl]-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): -1.1879326
• LogD (pH = 7.4): 0.46663845
• Log P: 1.9341797
• 摩尔折射率: 112.3769 cm^3
• 极化性: 42.91669 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.2
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5