1-methyl-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 374637
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)C1=NN(C(=O)CC1)C
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)C1=NN(C(=O)CC1)C)nn2C)C
• InChI: InChI=1S/C17H21N5O3/c1-10(2)25-13-7-5-6-12-15(13)16(20-21(12)3)18-17(24)11-8-9-14(23)22(4)19-11/h5-7,10H,8-9H2,1-4H3,(H,18,20,24)
• InChIKey: GKWCQOBCPKVBBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-(4-isopropoxy-1-methylindazol-3-yl)-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.887674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8521754
• LogD (pH = 7.4): 1.8520454
• Log P: 1.8521796
• 摩尔折射率: 105.5115 cm^3
• 极化性: 36.07418 Å^3
• 极化表面积: 88.82 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: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.06
• 极化表面积: 88.82 Å^2
• 可自由旋转的化学键: 4