5-amino-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 699393
• 分子式: C17H14F3N5O2
• 平均质量: 377.3205696
• 单一同位素质量: 377.10995937
• SMILES: c1(cc([nH]n1)N)C(=O)NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)N)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H14F3N5O2/c18-17(19,20)11-4-1-5-12(7-11)27-16-10(3-2-6-22-16)9-23-15(26)13-8-14(21)25-24-13/h1-8H,9H2,(H,23,26)(H3,21,24,25)
• InChIKey: UYUFPIMHHBVXOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide
• 别名: 5-amino-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.767374
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4771993
• LogD (pH = 7.4): 2.4755394
• Log P: 2.4773555
• 摩尔折射率: 92.2859 cm^3
• 极化性: 33.18511 Å^3
• 极化表面积: 105.92 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: 3
• Log P: 0.37
• LOG S: -2.27
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 5