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

• ChemBase编号: 452189
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: c1(C(=O)N2C(c3nc(n[nH]3)C)CCC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCCC1c1[nH]nc(n1)C)C
• InChI: InChI=1S/C14H20N6OS/c1-4-15-14-16-8(2)11(22-14)13(21)20-7-5-6-10(20)12-17-9(3)18-19-12/h10H,4-7H2,1-3H3,(H,15,16)(H,17,18,19)
• InChIKey: MWFCNQQBJQWUOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-methyl-5-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: N-ethyl-4-methyl-5-[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-amine
• 别名: N-ethyl-4-methyl-5-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 8.335414
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3922966
• LogD (pH = 7.4): 1.346877
• Log P: 1.3931427
• 摩尔折射率: 87.6413 cm^3
• 极化性: 31.538603 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.08
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4