4-{[(1-methyl-1H-pyrazol-4-yl)methyl]sulfamoyl}-N-[(3S)-pyrrolidin-3-yl]benzamide

• ChemBase编号: 443407
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(NCc1cn(nc1)C)c1ccc(C(=O)N[C@H]2CCNC2)cc1
• Canonical SMILES: Cn1ncc(c1)CNS(=O)(=O)c1ccc(cc1)C(=O)N[C@@H]1CNCC1
• InChI: InChI=1S/C16H21N5O3S/c1-21-11-12(8-18-21)9-19-25(23,24)15-4-2-13(3-5-15)16(22)20-14-6-7-17-10-14/h2-5,8,11,14,17,19H,6-7,9-10H2,1H3,(H,20,22)/t14-/m0/s1
• InChIKey: KCHALRYOKGSIMW-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1-methyl-1H-pyrazol-4-yl)methyl]sulfamoyl}-N-[(3S)-pyrrolidin-3-yl]benzamide
• IUPAC传统名: 4-{[(1-methylpyrazol-4-yl)methyl]sulfamoyl}-N-[(3S)-pyrrolidin-3-yl]benzamide
• 别名: 4-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}sulfonyl)-N-[(3S)-3-pyrrolidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.7692
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.6170123
• LogD (pH = 7.4): -3.1291668
• Log P: -1.1497859
• 摩尔折射率: 105.8947 cm^3
• 极化性: 36.65429 Å^3
• 极化表面积: 105.12 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: 3
• Log P: -0.39
• LOG S: -2.83
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 5