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

• ChemBase编号: 376721
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N(CC1OCCC1)CCC
• Canonical SMILES: CCCN(C(=O)c1nnn(c1)Cc1ccc(cc1)Cl)CC1CCCO1
• InChI: InChI=1S/C18H23ClN4O2/c1-2-9-22(12-16-4-3-10-25-16)18(24)17-13-23(21-20-17)11-14-5-7-15(19)8-6-14/h5-8,13,16H,2-4,9-12H2,1H3
• InChIKey: AELGRTVMCSLZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)-N-propyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)-N-propyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-propyl-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): 3.33051
• LogD (pH = 7.4): 3.33051
• Log P: 3.33051
• 摩尔折射率: 108.7629 cm^3
• 极化性: 37.055504 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.06
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5