1-ethyl-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 379968
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)c1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C18H22N6O2/c1-3-24-12-13(11-19-24)18(25)20-17-16-14(22(2)21-17)5-4-6-15(16)23-7-9-26-10-8-23/h4-6,11-12H,3,7-10H2,1-2H3,(H,20,21,25)
• InChIKey: VQYJHLUCSNYEGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]pyrazole-4-carboxamide
• 别名: 1-ethyl-N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.927241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7805136
• LogD (pH = 7.4): 1.780525
• Log P: 1.7805375
• 摩尔折射率: 124.2912 cm^3
• 极化性: 37.898773 Å^3
• 极化表面积: 77.21 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: 1.05
• LOG S: -2.68
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 4