N,5-dimethyl-N-(quinoxalin-2-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 850187
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C19H21N5O/c1-12-7-8-15-14(9-12)18(23-22-15)19(25)24(2)11-13-10-20-16-5-3-4-6-17(16)21-13/h3-6,10,12H,7-9,11H2,1-2H3,(H,22,23)
• InChIKey: NRIRSNRVQVIMDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-(quinoxalin-2-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N,5-dimethyl-N-(quinoxalin-2-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N,5-dimethyl-N-(quinoxalin-2-ylmethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.251651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2402601
• LogD (pH = 7.4): 2.240329
• Log P: 2.2403903
• 摩尔折射率: 95.5845 cm^3
• 极化性: 37.29811 Å^3
• 极化表面积: 74.77 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: 1.37
• LOG S: -2.82
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3