N-[3-({[3-(4H-1,2,4-triazol-4-yl)propyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase编号: 826823
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1(cnnc1)CCCNC(=O)Nc1cc(NC(=O)C2CCCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C1CCCC1)NCCCn1cnnc1
• InChI: InChI=1S/C18H24N6O2/c25-17(14-5-1-2-6-14)22-15-7-3-8-16(11-15)23-18(26)19-9-4-10-24-12-20-21-13-24/h3,7-8,11-14H,1-2,4-6,9-10H2,(H,22,25)(H2,19,23,26)
• InChIKey: MJDXSHGXOYVZKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.163785
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0138882
• LogD (pH = 7.4): 1.0141615
• Log P: 1.0141656
• 摩尔折射率: 102.9807 cm^3
• 极化性: 37.101128 Å^3
• 极化表面积: 100.94 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: 4
• 质子供体: 3
• Log P: 1.46
• LOG S: -3.05
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 7