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

• ChemBase编号: 397910
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)Cc1cccc(c1)Cl)CC1CCCO1
• InChI: InChI=1S/C17H21ClN4O2/c1-2-21(11-15-7-4-8-24-15)17(23)16-12-22(20-19-16)10-13-5-3-6-14(18)9-13/h3,5-6,9,12,15H,2,4,7-8,10-11H2,1H3
• InChIKey: VSYIULIVIMAWJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-N-ethyl-N-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-N-ethyl-N-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(3-chlorobenzyl)-N-ethyl-N-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8079875
• LogD (pH = 7.4): 2.8079875
• Log P: 2.8079875
• 摩尔折射率: 104.2389 cm^3
• 极化性: 35.224037 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.69
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5