N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

• ChemBase编号: 529746
• 分子式: C20H24ClN5O
• 平均质量: 385.89046
• 单一同位素质量: 385.16693809
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)c1ccc(Cn2nc(cc2C)C)cc1
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)NCCn1nc(c(c1C)Cl)C)C
• InChI: InChI=1S/C20H24ClN5O/c1-13-11-14(2)26(23-13)12-17-5-7-18(8-6-17)20(27)22-9-10-25-16(4)19(21)15(3)24-25/h5-8,11H,9-10,12H2,1-4H3,(H,22,27)
• InChIKey: VBHDJZHTYPYACV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.038693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6920824
• LogD (pH = 7.4): 2.6953423
• Log P: 2.695384
• 摩尔折射率: 130.8287 cm^3
• 极化性: 40.367306 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.98
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6