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

• ChemBase编号: 652237
• 分子式: C17H16F3N3O2
• 平均质量: 351.3230496
• 单一同位素质量: 351.11946143
• SMILES: C1(C(=O)NCc2c(Oc3cc(C(F)(F)F)ccc3)nccc2)(CC1)N
• Canonical SMILES: O=C(C1(N)CC1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O2/c18-17(19,20)12-4-1-5-13(9-12)25-14-11(3-2-8-22-14)10-23-15(24)16(21)6-7-16/h1-5,8-9H,6-7,10,21H2,(H,23,24)
• InChIKey: YNDLKHXJBAOKCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.111914
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.14243558
• LogD (pH = 7.4): 1.5160174
• Log P: 2.4423635
• 摩尔折射率: 84.957 cm^3
• 极化性: 32.071682 Å^3
• 极化表面积: 77.24 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: 0.06
• LOG S: -3.12
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5