N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 837298
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1n(c2c(c1CNC(=O)c1n[nH]c(c1)COc1ccccc1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNC(=O)c1n[nH]c(c1)COc1ccccc1)nn2C
• InChI: InChI=1S/C21H21N5O2/c1-14-8-9-20-17(10-14)19(25-26(20)2)12-22-21(27)18-11-15(23-24-18)13-28-16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: FRXXVKYHAGRHKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.106953
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9903913
• LogD (pH = 7.4): 2.9822671
• Log P: 2.9905038
• 摩尔折射率: 118.6645 cm^3
• 极化性: 41.35499 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: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.87
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6