3-(5-methyl-1H-pyrazol-1-yl)-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]propanamide

• ChemBase编号: 735635
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)CCn1nccc1C
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)N1CCOCC1)C)CCn1nccc1C
• InChI: InChI=1S/C19H24N6O2/c1-14-6-8-20-25(14)9-7-17(26)21-19-18-15(23(2)22-19)4-3-5-16(18)24-10-12-27-13-11-24/h3-6,8H,7,9-13H2,1-2H3,(H,21,22,26)
• InChIKey: RXLROMMFRSJTPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-pyrazol-1-yl)-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]propanamide
• IUPAC传统名: N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]-3-(5-methylpyrazol-1-yl)propanamide
• 别名: N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)-3-(5-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.347667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6803063
• LogD (pH = 7.4): 1.6806525
• Log P: 1.680704
• 摩尔折射率: 128.2201 cm^3
• 极化性: 39.756115 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.02
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5