N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 681917
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCCc1c(ncs1)C
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)NCCc1scnc1C
• InChI: InChI=1S/C18H21N5OS/c1-14-17(25-13-20-14)9-10-19-18(24)16-12-23(22-21-16)11-5-8-15-6-3-2-4-7-15/h2-4,6-7,12-13H,5,8-11H2,1H3,(H,19,24)
• InChIKey: GLKSMFJCJBRAML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.72785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8735082
• LogD (pH = 7.4): 2.873814
• Log P: 2.8738363
• 摩尔折射率: 109.9521 cm^3
• 极化性: 36.896618 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.08
• LOG S: -5.71
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8