4-(1H-imidazol-1-yl)-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]butanamide

• ChemBase编号: 844016
• 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)CCCn1cncc1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)N1CCOCC1)C)CCCn1cncc1
• InChI: InChI=1S/C19H24N6O2/c1-23-15-4-2-5-16(25-10-12-27-13-11-25)18(15)19(22-23)21-17(26)6-3-8-24-9-7-20-14-24/h2,4-5,7,9,14H,3,6,8,10-13H2,1H3,(H,21,22,26)
• InChIKey: GKFPNJDEDUHHGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.369272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91427225
• LogD (pH = 7.4): 1.3784071
• Log P: 1.4471499
• 摩尔折射率: 116.7735 cm^3
• 极化性: 39.84033 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.49
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6