dimethyl({[(3S,4R)-1-(3-methyl-1H-pyrazole-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl})amine

• ChemBase编号: 331471
• 分子式: C14H25N5O3S
• 平均质量: 343.445
• 单一同位素质量: 343.16781069
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2[nH]nc(c2)C)C1)C(C)C)N(C)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C14H25N5O3S/c1-9(2)11-7-19(14(20)12-6-10(3)15-16-12)8-13(11)17-23(21,22)18(4)5/h6,9,11,13,17H,7-8H2,1-5H3,(H,15,16)/t11-,13+/m0/s1
• InChIKey: RLKWDPVUKIBLDS-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(3S,4R)-1-(3-methyl-1H-pyrazole-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl})amine
• IUPAC传统名: {[(3S,4R)-4-isopropyl-1-(5-methyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 9.782385
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.70608145
• LogD (pH = 7.4): -0.7076277
• Log P: -0.70589393
• 摩尔折射率: 88.7815 cm^3
• 极化性: 34.50326 Å^3
• 极化表面积: 98.4 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: 4
• 质子供体: 2
• Log P: -1.12
• LOG S: -2.06
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3