N-[(2-chlorophenyl)methyl]-N-methyl-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 391797
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)N(Cc1c(Cl)cccc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C19H22ClN5O/c1-13(2)18-21-8-9-25(18)12-15-10-17(23-22-15)19(26)24(3)11-14-6-4-5-7-16(14)20/h4-10,13H,11-12H2,1-3H3,(H,22,23)
• InChIKey: RQEYYIAYMJDUOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-methyl-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-5-[(2-isopropylimidazol-1-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-(2-chlorobenzyl)-5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.5196495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.444377
• LogD (pH = 7.4): 3.257713
• Log P: 3.4060576
• 摩尔折射率: 103.6463 cm^3
• 极化性: 38.75088 Å^3
• 极化表面积: 66.81 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: 3.06
• LOG S: -5.34
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5