N-[1-(4-methoxyphenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 718716
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: n1c(c2c(n1c1ccc(cc1)OC)cccc2OC(C)C)NC(=O)c1nn(cc1)C
• Canonical SMILES: COc1ccc(cc1)n1nc(c2c1cccc2OC(C)C)NC(=O)c1ccn(n1)C
• InChI: InChI=1S/C22H23N5O3/c1-14(2)30-19-7-5-6-18-20(19)21(23-22(28)17-12-13-26(3)24-17)25-27(18)15-8-10-16(29-4)11-9-15/h5-14H,1-4H3,(H,23,25,28)
• InChIKey: AVHGOMKGYFNCHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[4-isopropoxy-1-(4-methoxyphenyl)indazol-3-yl]-1-methylpyrazole-3-carboxamide
• 别名: N-[4-isopropoxy-1-(4-methoxyphenyl)-1H-indazol-3-yl]-1-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.168986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0360327
• LogD (pH = 7.4): 4.035965
• Log P: 4.0360355
• 摩尔折射率: 127.2196 cm^3
• 极化性: 44.820892 Å^3
• 极化表面积: 83.2 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: 1
• Log P: 2.86
• LOG S: -4.6
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 6