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

• ChemBase编号: 448083
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)c1cc(ncc1)CCC
• Canonical SMILES: CCCc1nccc(c1)C(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C21H25N5O2/c1-3-5-16-14-15(8-9-22-16)21(27)23-20-19-17(25(2)24-20)6-4-7-18(19)26-10-12-28-13-11-26/h4,6-9,14H,3,5,10-13H2,1-2H3,(H,23,24,27)
• InChIKey: MBBKZMIKLWBTSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.440341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0539556
• LogD (pH = 7.4): 3.054659
• Log P: 3.0546718
• 摩尔折射率: 122.3017 cm^3
• 极化性: 42.02565 Å^3
• 极化表面积: 72.28 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: 2.41
• LOG S: -4.03
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5