N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 556450
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)CCc1cnccc1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)N1CCOCC1)C)CCc1cccnc1
• InChI: InChI=1S/C20H23N5O2/c1-24-16-5-2-6-17(25-10-12-27-13-11-25)19(16)20(23-24)22-18(26)8-7-15-4-3-9-21-14-15/h2-6,9,14H,7-8,10-13H2,1H3,(H,22,23,26)
• InChIKey: RNNSKBZPPRFHRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]-3-(pyridin-3-yl)propanamide
• 别名: N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)-3-pyridin-3-ylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1110063
• LogD (pH = 7.4): 2.201564
• Log P: 2.2029312
• 摩尔折射率: 117.1347 cm^3
• 极化性: 40.28204 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.365532

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -1.68
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5