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

• ChemBase编号: 854819
• 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(CCC1CCOCC1)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C18H23ClN4O2/c1-22(9-6-14-7-10-25-11-8-14)18(24)17-13-23(21-20-17)12-15-2-4-16(19)5-3-15/h2-5,13-14H,6-12H2,1H3
• InChIKey: LCGDFIMLGQFCRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-methyl-N-[2-(oxan-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-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): 2.8209922
• LogD (pH = 7.4): 2.8209925
• Log P: 2.8209925
• 摩尔折射率: 109.2071 cm^3
• 极化性: 37.05553 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: 1.65
• LOG S: -3.8
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6