1-[(4-chlorophenyl)methyl]-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 480492
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NCC(O)(CC=C)CC=C
• Canonical SMILES: C=CCC(CC=C)(CNC(=O)c1nnn(c1)Cc1ccc(cc1)Cl)O
• InChI: InChI=1S/C18H21ClN4O2/c1-3-9-18(25,10-4-2)13-20-17(24)16-12-23(22-21-16)11-14-5-7-15(19)8-6-14/h3-8,12,25H,1-2,9-11,13H2,(H,20,24)
• InChIKey: SARPVTDSXNIULY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-1-(4-chlorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.684429
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.14217
• LogD (pH = 7.4): 3.1421504
• Log P: 3.1421704
• 摩尔折射率: 110.0264 cm^3
• 极化性: 37.211647 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.5
• LOG S: -5.18
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 9