2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-2-(trimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 624317
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: c1(c(nn(c1C)C)C)C(N(Cc1nc(sc1)C)C)C(=O)O
• Canonical SMILES: Cc1scc(n1)CN(C(c1c(C)nn(c1C)C)C(=O)O)C
• InChI: InChI=1S/C14H20N4O2S/c1-8-12(9(2)18(5)16-8)13(14(19)20)17(4)6-11-7-21-10(3)15-11/h7,13H,6H2,1-5H3,(H,19,20)
• InChIKey: BMHLFJCFCCGYLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-2-(trimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC传统名: {methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}(trimethylpyrazol-4-yl)acetic acid
• 别名: {methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}(1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.4248104
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63951236
• LogD (pH = 7.4): -2.1086466
• Log P: -0.41136518
• 摩尔折射率: 92.8147 cm^3
• 极化性: 31.00661 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -4.97
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5