1-[2-(2-cyclopentylacetamido)ethyl]-N-[1-(thiophen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 784892
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(nnn(c1)CCNC(=O)CC1CCCC1)C(=O)NC(c1sccc1)C
• Canonical SMILES: O=C(CC1CCCC1)NCCn1nnc(c1)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C18H25N5O2S/c1-13(16-7-4-10-26-16)20-18(25)15-12-23(22-21-15)9-8-19-17(24)11-14-5-2-3-6-14/h4,7,10,12-14H,2-3,5-6,8-9,11H2,1H3,(H,19,24)(H,20,25)
• InChIKey: LPKFITNODCITRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-cyclopentylacetamido)ethyl]-N-[1-(thiophen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(2-cyclopentylacetamido)ethyl]-N-[1-(thiophen-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(cyclopentylacetyl)amino]ethyl}-N-[1-(2-thienyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.685938
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4137235
• LogD (pH = 7.4): 2.4137042
• Log P: 2.413724
• 摩尔折射率: 111.4127 cm^3
• 极化性: 38.144978 Å^3
• 极化表面积: 88.91 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: 2.7
• LOG S: -5.33
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8