1-{2-[methyl({[4-(trifluoromethoxy)phenyl]methyl})amino]ethyl}-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 838277
• 分子式: C20H21F3N6O2
• 平均质量: 434.4149496
• 单一同位素质量: 434.1678086
• SMILES: c1(nnn(c1)CCN(Cc1ccc(OC(F)(F)F)cc1)C)C(=O)NCc1ccncc1
• Canonical SMILES: CN(Cc1ccc(cc1)OC(F)(F)F)CCn1nnc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C20H21F3N6O2/c1-28(13-16-2-4-17(5-3-16)31-20(21,22)23)10-11-29-14-18(26-27-29)19(30)25-12-15-6-8-24-9-7-15/h2-9,14H,10-13H2,1H3,(H,25,30)
• InChIKey: ZVOLMVHVRSFPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl({[4-(trifluoromethoxy)phenyl]methyl})amino]ethyl}-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[methyl({[4-(trifluoromethoxy)phenyl]methyl})amino]ethyl}-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-{methyl[4-(trifluoromethoxy)benzyl]amino}ethyl)-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.667175
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4660836
• LogD (pH = 7.4): 2.3473012
• Log P: 3.1614265
• 摩尔折射率: 115.0792 cm^3
• 极化性: 39.885403 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.23
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9