4-[(1H-imidazol-2-ylmethyl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide

• ChemBase编号: 831244
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: S(=O)(=O)(NCc1ncc[nH]1)c1ccc(C(=O)N[C@H]2CCNC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NCc1ncc[nH]1)N[C@@H]1CNCC1
• InChI: InChI=1S/C15H19N5O3S/c21-15(20-12-5-6-16-9-12)11-1-3-13(4-2-11)24(22,23)19-10-14-17-7-8-18-14/h1-4,7-8,12,16,19H,5-6,9-10H2,(H,17,18)(H,20,21)/t12-/m0/s1
• InChIKey: FVTNGVSMVYEHIV-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1H-imidazol-2-ylmethyl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide
• IUPAC传统名: 4-[(1H-imidazol-2-ylmethyl)sulfamoyl]-N-[(3S)-pyrrolidin-3-yl]benzamide
• 别名: 4-{[(1H-imidazol-2-ylmethyl)amino]sulfonyl}-N-[(3S)-3-pyrrolidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.761787
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.7124395
• LogD (pH = 7.4): -3.6249292
• Log P: -1.6264603
• 摩尔折射率: 89.2731 cm^3
• 极化性: 34.908073 Å^3
• 极化表面积: 115.98 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: 4
• Log P: -0.57
• LOG S: -2.57
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 5