3-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 600438
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(C(=O)N(C2CCN(CC2)C)Cc2ccncc2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1[nH]nc(c1)c1ccc(o1)C)Cc1ccncc1
• InChI: InChI=1S/C21H25N5O2/c1-15-3-4-20(28-15)18-13-19(24-23-18)21(27)26(14-16-5-9-22-10-6-16)17-7-11-25(2)12-8-17/h3-6,9-10,13,17H,7-8,11-12,14H2,1-2H3,(H,23,24)
• InChIKey: JNWTVYLXCYRGSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.909818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6105758
• LogD (pH = 7.4): 0.22238486
• Log P: 0.718629
• 摩尔折射率: 108.7063 cm^3
• 极化性: 41.94797 Å^3
• 极化表面积: 78.26 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: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -1.43
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 5