2-(2-methyl-1,3-thiazol-4-yl)-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]acetamide

• ChemBase编号: 377996
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)Cc1nc(sc1)C
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)N1CCOCC1)C)Cc1csc(n1)C
• InChI: InChI=1S/C18H21N5O2S/c1-12-19-13(11-26-12)10-16(24)20-18-17-14(22(2)21-18)4-3-5-15(17)23-6-8-25-9-7-23/h3-5,11H,6-10H2,1-2H3,(H,20,21,24)
• InChIKey: YVDOLPZUTYLEGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]acetamide
• 别名: N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.284011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1423724
• LogD (pH = 7.4): 2.1436715
• Log P: 2.1437428
• 摩尔折射率: 113.9677 cm^3
• 极化性: 38.88771 Å^3
• 极化表面积: 72.28 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: 1.02
• LOG S: -2.78
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4