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

• ChemBase编号: 354328
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: c1(n(ncc1C)Cc1ccc(Cl)cc1)NC(=O)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCC(=O)Nc1c(C)cnn1Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H22ClN5O/c1-3-17-21-9-11-24(17)10-8-18(26)23-19-14(2)12-22-25(19)13-15-4-6-16(20)7-5-15/h4-7,9,11-12H,3,8,10,13H2,1-2H3,(H,23,26)
• InChIKey: CIRHZCCLXPNCLR-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}-3-(2-ethyl-1H-imidazol-1-yl)propanamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-3-(2-ethylimidazol-1-yl)propanamide
• 别名: N-[1-(4-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-3-(2-ethyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.074286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.416425
• LogD (pH = 7.4): 3.2135
• Log P: 3.4104407
• 摩尔折射率: 114.6537 cm^3
• 极化性: 38.86662 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.02
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7