N-[(2-methoxyphenyl)methyl]-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 327080
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C21H21N5O2/c1-14-23-17-8-4-5-9-19(17)26(14)13-16-11-18(25-24-16)21(27)22-12-15-7-3-6-10-20(15)28-2/h3-11H,12-13H2,1-2H3,(H,22,27)(H,24,25)
• InChIKey: CTZKRXZUYYAQGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-(2-methoxybenzyl)-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.59899
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9286643
• LogD (pH = 7.4): 2.5355442
• Log P: 2.5818715
• 摩尔折射率: 107.1623 cm^3
• 极化性: 41.359325 Å^3
• 极化表面积: 84.83 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: 5
• 质子供体: 2
• Log P: 3.19
• LOG S: -5.81
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5