3-{[(1-methyl-1H-imidazol-2-yl)methyl]sulfamoyl}-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide

• ChemBase编号: 447521
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(NCc1n(ccn1)C)c1cc(C(=O)NC[C@H]2NCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1nccn1C)NC[C@@H]1CCCN1
• InChI: InChI=1S/C17H23N5O3S/c1-22-9-8-19-16(22)12-21-26(24,25)15-6-2-4-13(10-15)17(23)20-11-14-5-3-7-18-14/h2,4,6,8-10,14,18,21H,3,5,7,11-12H2,1H3,(H,20,23)/t14-/m0/s1
• InChIKey: GTUQCNICYIQZTH-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-methyl-1H-imidazol-2-yl)methyl]sulfamoyl}-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide
• IUPAC传统名: 3-{[(1-methylimidazol-2-yl)methyl]sulfamoyl}-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide
• 别名: 3-({[(1-methyl-1H-imidazol-2-yl)methyl]amino}sulfonyl)-N-[(2S)-pyrrolidin-2-ylmethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.781579
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.8922572
• LogD (pH = 7.4): -2.9485507
• Log P: -0.9661711
• 摩尔折射率: 98.8144 cm^3
• 极化性: 38.49363 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.15
• LOG S: -3.13
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6