cyclopentyl 4-({[3-(1H-1,2,4-triazol-1-yl)propyl]carbamoyl}amino)benzoate

• ChemBase编号: 315106
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1cnn(c1)CCCNC(=O)Nc1ccc(C(=O)OC2CCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)OC1CCCC1)NCCCn1ncnc1
• InChI: InChI=1S/C18H23N5O3/c24-17(26-16-4-1-2-5-16)14-6-8-15(9-7-14)22-18(25)20-10-3-11-23-13-19-12-21-23/h6-9,12-13,16H,1-5,10-11H2,(H2,20,22,25)
• InChIKey: LMAOZZCULYCLPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentyl 4-({[3-(1H-1,2,4-triazol-1-yl)propyl]carbamoyl}amino)benzoate
• IUPAC传统名: cyclopentyl 4-({[3-(1,2,4-triazol-1-yl)propyl]carbamoyl}amino)benzoate
• 别名: cyclopentyl 4-[({[3-(1H-1,2,4-triazol-1-yl)propyl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.79239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0620415
• LogD (pH = 7.4): 2.0622818
• Log P: 2.0622866
• 摩尔折射率: 109.9648 cm^3
• 极化性: 36.646206 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.91
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8