N-ethyl-1-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 647633
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N(CCc1nc2c([nH]1)cccc2C)CC
• Canonical SMILES: CCN(C(=O)c1nn(c2c1CCCC2)C)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H27N5O/c1-4-26(13-12-18-22-16-10-7-8-14(2)19(16)23-18)21(27)20-15-9-5-6-11-17(15)25(3)24-20/h7-8,10H,4-6,9,11-13H2,1-3H3,(H,22,23)
• InChIKey: MTVYMLMRRMFMJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-ethyl-1-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-ethyl-1-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.31486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1110828
• LogD (pH = 7.4): 3.484383
• Log P: 3.4924364
• 摩尔折射率: 118.3142 cm^3
• 极化性: 41.26039 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.14
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5