N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 519922
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H21N5O/c1-20-12-7-3-2-6-11(12)15(19-20)16(22)18-14-10-17-13-8-4-5-9-21(13)14/h10H,2-9H2,1H3,(H,18,22)
• InChIKey: LZLQXOYCJCOKGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.640867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4307641
• LogD (pH = 7.4): 2.057055
• Log P: 2.0843222
• 摩尔折射率: 96.6784 cm^3
• 极化性: 31.315992 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.45
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 2