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

• ChemBase编号: 862053
• 分子式: C17H21F3N4O2
• 平均质量: 370.3694496
• 单一同位素质量: 370.16166059
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)NCC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C17H21F3N4O2/c1-11-2-3-13(26-11)10-24-6-4-12(5-7-24)9-21-16(25)14-8-15(23-22-14)17(18,19)20/h2-3,8,12H,4-7,9-10H2,1H3,(H,21,25)(H,22,23)
• InChIKey: IQKTVIDGIIMHFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.134546
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8810669
• LogD (pH = 7.4): 0.82536274
• Log P: 1.2332975
• 摩尔折射率: 91.622 cm^3
• 极化性: 33.107132 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.44
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6