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

• ChemBase编号: 830291
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H21N5O/c1-10-5-6-12-11(8-10)15(20-19-12)16(22)18-14-9-17-13-4-2-3-7-21(13)14/h9-10H,2-8H2,1H3,(H,18,22)(H,19,20)
• InChIKey: QRVJOXABCRNIHM-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}-5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: 5-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.988374
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2349089
• LogD (pH = 7.4): 1.862952
• Log P: 1.8916384
• 摩尔折射率: 85.8052 cm^3
• 极化性: 31.390724 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.61
• LOG S: -3.61
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2