N-(2-methoxyethyl)-1-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 759872
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1nn(c2c1CCCC2)C)Cc1cccnc1
• InChI: InChI=1S/C18H24N4O2/c1-21-16-8-4-3-7-15(16)17(20-21)18(23)22(10-11-24-2)13-14-6-5-9-19-12-14/h5-6,9,12H,3-4,7-8,10-11,13H2,1-2H3
• InChIKey: CUEYBOSTXBCGRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-methoxyethyl)-1-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6888573
• LogD (pH = 7.4): 1.7601122
• Log P: 1.7611216
• 摩尔折射率: 104.4741 cm^3
• 极化性: 34.98259 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.18
• LOG S: -1.76
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6