N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 702681
• 分子式: C18H19ClN6O2
• 平均质量: 386.83546
• 单一同位素质量: 386.12580156
• SMILES: c1(C2N(C(=O)Nc3cc(c(n4ncnc4)cc3)Cl)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)Nc1ccc(c(c1)Cl)n1ncnc1
• InChI: InChI=1S/C18H19ClN6O2/c1-11-17(12(2)27-23-11)16-4-3-7-24(16)18(26)22-13-5-6-15(14(19)8-13)25-10-20-9-21-25/h5-6,8-10,16H,3-4,7H2,1-2H3,(H,22,26)
• InChIKey: HUZRKKXPPNHEBI-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-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
• 别名: N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-2-(3,5-dimethylisoxazol-4-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.047056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2134855
• LogD (pH = 7.4): 2.213619
• Log P: 2.213621
• 摩尔折射率: 104.7387 cm^3
• 极化性: 38.379562 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.58
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 3