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

• ChemBase编号: 603224
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C20H25N3O2/c1-23-17-9-4-3-8-16(17)19(22-23)20(24)21-12-15-10-13-6-5-7-14(13)11-18(15)25-2/h10-11H,3-9,12H2,1-2H3,(H,21,24)
• InChIKey: VMIIZATXLMWWLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.247461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6521046
• LogD (pH = 7.4): 3.6521077
• Log P: 3.6521077
• 摩尔折射率: 110.0352 cm^3
• 极化性: 36.812096 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.6
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4