2-(4-{[(2,6-dimethylmorpholin-4-yl)sulfonyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

• ChemBase编号: 454220
• 分子式: C13H22N4O5S
• 平均质量: 346.40258
• 单一同位素质量: 346.13109082
• SMILES: S(=O)(=O)(N1CC(OC(C1)C)C)Nc1c(n(nc1C)CC(=O)O)C
• Canonical SMILES: CC1OC(C)CN(C1)S(=O)(=O)Nc1c(C)nn(c1C)CC(=O)O
• InChI: InChI=1S/C13H22N4O5S/c1-8-5-16(6-9(2)22-8)23(20,21)15-13-10(3)14-17(11(13)4)7-12(18)19/h8-9,15H,5-7H2,1-4H3,(H,18,19)
• InChIKey: HXNJGGUNZVVXME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(2,6-dimethylmorpholin-4-yl)sulfonyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid
• IUPAC传统名: {4-[(2,6-dimethylmorpholin-4-ylsulfonyl)amino]-3,5-dimethylpyrazol-1-yl}acetic acid
• 别名: (4-{[(2,6-dimethylmorpholin-4-yl)sulfonyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.3650641
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.034099
• LogD (pH = 7.4): -4.2560573
• Log P: -1.1588463
• 摩尔折射率: 93.9506 cm^3
• 极化性: 32.517303 Å^3
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.27
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 3