3-(cycloheptylamino)-N-[2-(1H-imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase编号: 339625
• 分子式: C23H33N5O3S
• 平均质量: 459.60482
• 单一同位素质量: 459.23041094
• SMILES: S(=O)(=O)(c1cc(cc(C(=O)NCCn2cncc2)c1)NC1CCCCCC1)N1CCCC1
• Canonical SMILES: O=C(c1cc(NC2CCCCCC2)cc(c1)S(=O)(=O)N1CCCC1)NCCn1ccnc1
• InChI: InChI=1S/C23H33N5O3S/c29-23(25-10-14-27-13-9-24-18-27)19-15-21(26-20-7-3-1-2-4-8-20)17-22(16-19)32(30,31)28-11-5-6-12-28/h9,13,15-18,20,26H,1-8,10-12,14H2,(H,25,29)
• InChIKey: CQJIESVMXGHLNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cycloheptylamino)-N-[2-(1H-imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC传统名: 3-(cycloheptylamino)-N-[2-(imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• 别名: 3-(cycloheptylamino)-N-[2-(1H-imidazol-1-yl)ethyl]-5-(1-pyrrolidinylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.109336
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5970865
• LogD (pH = 7.4): 2.062882
• Log P: 2.1302867
• 摩尔折射率: 127.2749 cm^3
• 极化性: 48.487736 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.51
• LOG S: -5.84
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7