N-(1H-imidazol-2-ylmethyl)-4-{[(2R)-pyrrolidin-2-ylmethyl]sulfamoyl}benzamide

• ChemBase编号: 500464
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(NC[C@@H]1NCCC1)c1ccc(C(=O)NCc2ncc[nH]2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC[C@H]1CCCN1)NCc1[nH]ccn1
• InChI: InChI=1S/C16H21N5O3S/c22-16(20-11-15-18-8-9-19-15)12-3-5-14(6-4-12)25(23,24)21-10-13-2-1-7-17-13/h3-6,8-9,13,17,21H,1-2,7,10-11H2,(H,18,19)(H,20,22)/t13-/m1/s1
• InChIKey: WWQBSDPMLBHBES-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.608566
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.189017
• LogD (pH = 7.4): -2.8036077
• Log P: -0.88699675
• 摩尔折射率: 93.9177 cm^3
• 极化性: 36.739723 Å^3
• 极化表面积: 115.98 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: 4
• Log P: -0.33
• LOG S: -2.88
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 6