N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

• ChemBase编号: 406851
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCCn2nc(nc2C)C)cc1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)C(=O)NCCCn1nc(nc1C)C)C
• InChI: InChI=1S/C19H24N6O/c1-13-12-14(2)25(22-13)18-8-6-17(7-9-18)19(26)20-10-5-11-24-16(4)21-15(3)23-24/h6-9,12H,5,10-11H2,1-4H3,(H,20,26)
• InChIKey: XFPQQKCYRBVEQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.411938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6234943
• LogD (pH = 7.4): 1.6257288
• Log P: 1.6257575
• 摩尔折射率: 114.233 cm^3
• 极化性: 38.330566 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 1.63
• LOG S: -3.16
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6