N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-methyl-2-[(propan-2-yl)amino]benzamide

• ChemBase编号: 755495
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1n(c(cc1C)C)CCCNC(=O)c1c(NC(C)C)ccc(c1)C
• Canonical SMILES: CC(Nc1ccc(cc1C(=O)NCCCn1nc(cc1C)C)C)C
• InChI: InChI=1S/C19H28N4O/c1-13(2)21-18-8-7-14(3)11-17(18)19(24)20-9-6-10-23-16(5)12-15(4)22-23/h7-8,11-13,21H,6,9-10H2,1-5H3,(H,20,24)
• InChIKey: YUWFZMICVHNRSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-methyl-2-[(propan-2-yl)amino]benzamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(isopropylamino)-5-methylbenzamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(isopropylamino)-5-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.410926
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0689683
• LogD (pH = 7.4): 3.0775073
• Log P: 3.077617
• 摩尔折射率: 112.0345 cm^3
• 极化性: 37.03861 Å^3
• 极化表面积: 58.95 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: 2
• 质子供体: 2
• Log P: 3.6
• LOG S: -4.67
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7