5-chloro-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]thiophene-2-carboxamide

• ChemBase编号: 424445
• 分子式: C17H17ClN4O2S
• 平均质量: 376.86048
• 单一同位素质量: 376.07607448
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)c1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)C(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C17H17ClN4O2S/c1-21-11-3-2-4-12(22-7-9-24-10-8-22)15(11)16(20-21)19-17(23)13-5-6-14(18)25-13/h2-6H,7-10H2,1H3,(H,19,20,23)
• InChIKey: PBUZCKMZOYLPTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]thiophene-2-carboxamide
• 别名: 5-chloro-N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.860611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6787782
• LogD (pH = 7.4): 3.6786485
• Log P: 3.6787915
• 摩尔折射率: 111.4938 cm^3
• 极化性: 38.106285 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.42
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3