N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 839761
• 分子式: C13H19N5OS
• 平均质量: 293.38786
• 单一同位素质量: 293.13103125
• SMILES: n1(c(nnc1)CCNC(=O)CCc1c(ncs1)C)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)CCc1scnc1C
• InChI: InChI=1S/C13H19N5OS/c1-3-18-8-16-17-12(18)6-7-14-13(19)5-4-11-10(2)15-9-20-11/h8-9H,3-7H2,1-2H3,(H,14,19)
• InChIKey: SGNZQRQNFHLRFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.142361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06938194
• LogD (pH = 7.4): -0.06889301
• Log P: -0.068886764
• 摩尔折射率: 79.8788 cm^3
• 极化性: 29.465792 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.45
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7