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

• ChemBase编号: 576703
• 分子式: C23H29N5O3S2
• 平均质量: 487.63806
• 单一同位素质量: 487.17118181
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCc1sc(cc1)C)N1CCCC1
• Canonical SMILES: Cc1ccc(s1)CNc1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)NCCCn1ccnc1
• InChI: InChI=1S/C23H29N5O3S2/c1-18-5-6-21(32-18)16-26-20-13-19(23(29)25-7-4-9-27-12-8-24-17-27)14-22(15-20)33(30,31)28-10-2-3-11-28/h5-6,8,12-15,17,26H,2-4,7,9-11,16H2,1H3,(H,25,29)
• InChIKey: OSXBZLBANPRAEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.128156
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6967449
• LogD (pH = 7.4): 2.1609566
• Log P: 2.2296226
• 摩尔折射率: 133.0839 cm^3
• 极化性: 50.037197 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: 2.81
• LOG S: -6.93
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 9