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

• ChemBase编号: 644795
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(nnn(c1)CCNCC1CC=CCC1)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nnn(c1)CCNCC1CCC=CC1)NCc1cccs1
• InChI: InChI=1S/C17H23N5OS/c23-17(19-12-15-7-4-10-24-15)16-13-22(21-20-16)9-8-18-11-14-5-2-1-3-6-14/h1-2,4,7,10,13-14,18H,3,5-6,8-9,11-12H2,(H,19,23)
• InChIKey: GNTCQKRERLIVMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.582712
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7182863
• LogD (pH = 7.4): -0.096851066
• Log P: 2.3625765
• 摩尔折射率: 108.01 cm^3
• 极化性: 36.257244 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.36
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8