5-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide

• ChemBase编号: 738593
• 分子式: C11H19ClN4O3S
• 平均质量: 322.81156
• 单一同位素质量: 322.08663917
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NS(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C11H19ClN4O3S/c1-7-10(11(12)16(3)13-7)20(18,19)14-8-4-9(6-17)15(2)5-8/h8-9,14,17H,4-6H2,1-3H3/t8-,9+/m1/s1
• InChIKey: DTJZVIVRVZODNP-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: 5-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1,3-dimethylpyrazole-4-sulfonamide
• 别名: 5-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1,3-dimethyl-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.048609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4086647
• LogD (pH = 7.4): -1.1868043
• Log P: -1.2766821
• 摩尔折射率: 87.9616 cm^3
• 极化性: 30.501339 Å^3
• 极化表面积: 87.46 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: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -0.83
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3