1-ethyl-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 596818
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)Nc1nn(c2c1c(OC(C)C)ccc2)C
• Canonical SMILES: CCn1nc(cc1C(=O)Nc1nn(c2c1c(ccc2)OC(C)C)C)C(C)C
• InChI: InChI=1S/C20H27N5O2/c1-7-25-16(11-14(22-25)12(2)3)20(26)21-19-18-15(24(6)23-19)9-8-10-17(18)27-13(4)5/h8-13H,7H2,1-6H3,(H,21,23,26)
• InChIKey: YBGCCENSWGTBAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-(4-isopropoxy-1-methylindazol-3-yl)-5-isopropylpyrazole-3-carboxamide
• 别名: 1-ethyl-N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.356105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8015554
• LogD (pH = 7.4): 3.801594
• Log P: 3.8015993
• 摩尔折射率: 130.0891 cm^3
• 极化性: 41.077457 Å^3
• 极化表面积: 73.97 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: 1
• Log P: 3.42
• LOG S: -4.81
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6