N-[3-({[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase编号: 355810
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: s1c(nnc1CCNC(=O)Nc1cc(NC(=O)C2CCCC2)ccc1)N
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C1CCCC1)NCCc1nnc(s1)N
• InChI: InChI=1S/C17H22N6O2S/c18-16-23-22-14(26-16)8-9-19-17(25)21-13-7-3-6-12(10-13)20-15(24)11-4-1-2-5-11/h3,6-7,10-11H,1-2,4-5,8-9H2,(H2,18,23)(H,20,24)(H2,19,21,25)
• InChIKey: VIPSEONMXGUPDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[3-({[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• 别名: N-{3-[({[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.122146
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.6727493
• LogD (pH = 7.4): 1.6727523
• Log P: 1.6727531
• 摩尔折射率: 104.1025 cm^3
• 极化性: 37.416397 Å^3
• 极化表面积: 122.03 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: 4
• 质子供体: 4
• Log P: 1.95
• LOG S: -3.6
• 极化表面积: 122.03 Å^2
• 可自由旋转的化学键: 6