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

• ChemBase编号: 679112
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)[C@H]1N(C(=O)C)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C19H25N5O3/c1-13(25)24-8-4-7-16(24)19(26)20-18-17-14(22(2)21-18)5-3-6-15(17)23-9-11-27-12-10-23/h3,5-6,16H,4,7-12H2,1-2H3,(H,20,21,26)/t16-/m0/s1
• InChIKey: JSWSHCNIQMOFPT-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-acetyl-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-acetyl-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]pyrrolidine-2-carboxamide
• 别名: 1-acetyl-N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.110861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.87782836
• LogD (pH = 7.4): 0.8777612
• Log P: 0.87784165
• 摩尔折射率: 114.9552 cm^3
• 极化性: 39.44731 Å^3
• 极化表面积: 79.7 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: 0.13
• LOG S: -3.33
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3