1-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 457470
• 分子式: C21H22FN5O2
• 平均质量: 395.4300832
• 单一同位素质量: 395.17575319
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C21H22FN5O2/c22-18-5-3-16(4-6-18)13-27-15-20(24-25-27)21(28)26(14-19-2-1-11-29-19)12-17-7-9-23-10-8-17/h3-10,15,19H,1-2,11-14H2
• InChIKey: PZJCAUXZVJHJJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3870373
• LogD (pH = 7.4): 2.495018
• Log P: 2.4966376
• 摩尔折射率: 117.3576 cm^3
• 极化性: 39.867825 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.74
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7