N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-2-propyl-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase编号: 664469
• 分子式: C16H18ClN5O
• 平均质量: 331.80002
• 单一同位素质量: 331.1199879
• SMILES: C(=O)(N1C(C=CC1)CCC)Nc1cc(c(n2ncnc2)cc1)Cl
• Canonical SMILES: CCCC1C=CCN1C(=O)Nc1ccc(c(c1)Cl)n1cncn1
• InChI: InChI=1S/C16H18ClN5O/c1-2-4-13-5-3-8-21(13)16(23)20-12-6-7-15(14(17)9-12)22-11-18-10-19-22/h3,5-7,9-11,13H,2,4,8H2,1H3,(H,20,23)
• InChIKey: APAOTVKSBPJVFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-2-propyl-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC传统名: N-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-2-propyl-2,5-dihydropyrrole-1-carboxamide
• 别名: N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-2-propyl-2,5-dihydro-1H-pyrrole-1-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -4.05
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.85

JChem

• 摩尔折射率: 93.6251 cm^3
• 极化性: 34.508427 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.018603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.067368
• LogD (pH = 7.4): 3.0674617
• Log P: 3.0674632