N-{[4-(dimethylamino)oxan-4-yl]methyl}-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 841076
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCC1(N(C)C)CCOCC1
• Canonical SMILES: CN(C1(CCOCC1)CNC(=O)c1[nH]nc(c1)c1ccc(o1)C)C
• InChI: InChI=1S/C17H24N4O3/c1-12-4-5-15(24-12)13-10-14(20-19-13)16(22)18-11-17(21(2)3)6-8-23-9-7-17/h4-5,10H,6-9,11H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: QHKZKLZXBPDBCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.55303
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7779067
• LogD (pH = 7.4): -1.2518724
• Log P: -0.33883473
• 摩尔折射率: 92.287 cm^3
• 极化性: 35.79591 Å^3
• 极化表面积: 83.39 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: 2
• Log P: 0.4
• LOG S: -1.97
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 5