3-{[(2,5-dimethylphenyl)methyl]amino}-N-[3-(1H-imidazol-1-yl)propyl]-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase编号: 406775
• 分子式: C26H33N5O3S
• 平均质量: 495.63692
• 单一同位素质量: 495.23041094
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCc1c(ccc(c1)C)C)N1CCCC1
• Canonical SMILES: Cc1ccc(c(c1)CNc1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)NCCCn1ccnc1)C
• InChI: InChI=1S/C26H33N5O3S/c1-20-6-7-21(2)23(14-20)18-29-24-15-22(26(32)28-8-5-10-30-13-9-27-19-30)16-25(17-24)35(33,34)31-11-3-4-12-31/h6-7,9,13-17,19,29H,3-5,8,10-12,18H2,1-2H3,(H,28,32)
• InChIKey: NHGQPRDTOSNWQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,5-dimethylphenyl)methyl]amino}-N-[3-(1H-imidazol-1-yl)propyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC传统名: 3-{[(2,5-dimethylphenyl)methyl]amino}-N-[3-(imidazol-1-yl)propyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• 别名: 3-[(2,5-dimethylbenzyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]-5-(1-pyrrolidinylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.12902
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1647995
• LogD (pH = 7.4): 2.6290567
• Log P: 2.6977232
• 摩尔折射率: 141.2201 cm^3
• 极化性: 53.11095 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.61
• LOG S: -7.24
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 9