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

• ChemBase编号: 423923
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C17H21ClN4O2/c1-21(11-15-4-2-3-9-24-15)17(23)16-12-22(20-19-16)10-13-5-7-14(18)8-6-13/h5-8,12,15H,2-4,9-11H2,1H3
• InChIKey: WWAHYJWVDJIWPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-methyl-N-(oxan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-methyl-N-(oxan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-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): 2.8957481
• LogD (pH = 7.4): 2.8957484
• Log P: 2.8957484
• 摩尔折射率: 104.0913 cm^3
• 极化性: 35.22264 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.72
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5