2-[3-(2-methyl-1,3-thiazol-4-yl)-5-(morpholin-3-ylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 769581
• 分子式: C13H17N5O3S
• 平均质量: 323.37078
• 单一同位素质量: 323.10521043
• SMILES: c1(nc(n(n1)CC(=O)O)CC1NCCOC1)c1nc(sc1)C
• Canonical SMILES: OC(=O)Cn1nc(nc1CC1COCCN1)c1csc(n1)C
• InChI: InChI=1S/C13H17N5O3S/c1-8-15-10(7-22-8)13-16-11(18(17-13)5-12(19)20)4-9-6-21-3-2-14-9/h7,9,14H,2-6H2,1H3,(H,19,20)
• InChIKey: BDENMHUWJZTQIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methyl-1,3-thiazol-4-yl)-5-(morpholin-3-ylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(2-methyl-1,3-thiazol-4-yl)-5-(morpholin-3-ylmethyl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [3-(2-methyl-1,3-thiazol-4-yl)-5-(morpholin-3-ylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.853519
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2656338
• LogD (pH = 7.4): -2.3744242
• Log P: -2.264079
• 摩尔折射率: 100.9274 cm^3
• 极化性: 31.023516 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.75
• LOG S: -4.3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 5