2-methyl-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]oxane-2-carboxamide

• ChemBase编号: 788256
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)C1(OCCCC1)C
• Canonical SMILES: O=C(C1(C)CCCCO1)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C19H26N4O3/c1-19(8-3-4-11-26-19)18(24)20-17-16-14(22(2)21-17)6-5-7-15(16)23-9-12-25-13-10-23/h5-7H,3-4,8-13H2,1-2H3,(H,20,21,24)
• InChIKey: TYNCJQGTMHAGSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]oxane-2-carboxamide
• IUPAC传统名: 2-methyl-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]oxane-2-carboxamide
• 别名: 2-methyl-N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.91988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4626484
• LogD (pH = 7.4): 2.462537
• Log P: 2.4626617
• 摩尔折射率: 113.0227 cm^3
• 极化性: 38.92088 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.0
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3