N-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 567059
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: n1(nc(cc1C)C)C(C(=O)Nc1n(ncc1C)Cc1ccc(Cl)cc1)C
• Canonical SMILES: O=C(C(n1nc(cc1C)C)C)Nc1c(C)cnn1Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H22ClN5O/c1-12-10-21-24(11-16-5-7-17(20)8-6-16)18(12)22-19(26)15(4)25-14(3)9-13(2)23-25/h5-10,15H,11H2,1-4H3,(H,22,26)
• InChIKey: AUTQEAYBRGMPDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-2-(3,5-dimethylpyrazol-1-yl)propanamide
• 别名: N-[1-(4-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.45833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5697641
• LogD (pH = 7.4): 3.5721462
• Log P: 3.5721772
• 摩尔折射率: 126.1737 cm^3
• 极化性: 38.78057 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.21
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5