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

• ChemBase编号: 584221
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)c1c(nn(c1)C)C
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1cn(nc1C)C)nn2C)C
• InChI: InChI=1S/C17H21N5O2/c1-10(2)24-14-8-6-7-13-15(14)16(20-22(13)5)18-17(23)12-9-21(4)19-11(12)3/h6-10H,1-5H3,(H,18,20,23)
• InChIKey: KFGKSUXKBOTPGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.546381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.281131
• LogD (pH = 7.4): 2.281237
• Log P: 2.2812681
• 摩尔折射率: 116.2616 cm^3
• 极化性: 35.552486 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.83
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 4