1-{2-[(cyclohex-3-en-1-ylmethyl)amino]ethyl}-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 430488
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nnn(c1)CCNCC1CC=CCC1)C(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(c1nnn(c1)CCNCC1CCC=CC1)Nc1ccccc1C
• InChI: InChI=1S/C19H25N5O/c1-15-7-5-6-10-17(15)21-19(25)18-14-24(23-22-18)12-11-20-13-16-8-3-2-4-9-16/h2-3,5-7,10,14,16,20H,4,8-9,11-13H2,1H3,(H,21,25)
• InChIKey: POFWYKRARHEKCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(cyclohex-3-en-1-ylmethyl)amino]ethyl}-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[(cyclohex-3-en-1-ylmethyl)amino]ethyl}-N-(2-methylphenyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(3-cyclohexen-1-ylmethyl)amino]ethyl}-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.83224
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17583904
• LogD (pH = 7.4): 0.8059677
• Log P: 3.290072
• 摩尔折射率: 113.1071 cm^3
• 极化性: 37.694035 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 3.05
• LOG S: -4.18
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7