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

• ChemBase编号: 784199
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: c1(nnn(c1)CCNC(=O)CCC)C(=O)NC(c1sccc1)C
• Canonical SMILES: CCCC(=O)NCCn1nnc(c1)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C15H21N5O2S/c1-3-5-14(21)16-7-8-20-10-12(18-19-20)15(22)17-11(2)13-6-4-9-23-13/h4,6,9-11H,3,5,7-8H2,1-2H3,(H,16,21)(H,17,22)
• InChIKey: OMCMBQNPDNNROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-butanamidoethyl)-N-[1-(thiophen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-butanamidoethyl)-N-[1-(thiophen-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(butyrylamino)ethyl]-N-[1-(2-thienyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.685909
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7012931
• LogD (pH = 7.4): 1.7012736
• Log P: 1.7012936
• 摩尔折射率: 99.4643 cm^3
• 极化性: 33.367954 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: 1.03
• LOG S: -4.18
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6