1-(2-methoxyphenyl)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 767817
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)c1cn(nc1)c1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N(Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C21H21N5O2/c1-24(14-20-23-16-8-4-5-9-17(16)25(20)2)21(27)15-12-22-26(13-15)18-10-6-7-11-19(18)28-3/h4-13H,14H2,1-3H3
• InChIKey: ATJKVZHCNVVESY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4136844
• LogD (pH = 7.4): 2.5056393
• Log P: 2.5069592
• 摩尔折射率: 107.5015 cm^3
• 极化性: 42.12298 Å^3
• 极化表面积: 65.18 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: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.52
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5