N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methoxypropanamide

• ChemBase编号: 638774
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CCOC
• Canonical SMILES: COCCC(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H25N3O2/c1-13-7-8-15(11-14(13)2)22-18-6-4-5-17(16(18)12-20-22)21-19(23)9-10-24-3/h7-8,11-12,17H,4-6,9-10H2,1-3H3,(H,21,23)
• InChIKey: IADQUNVSNLFPRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methoxypropanamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methoxypropanamide
• 别名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 15.503906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.846219
• LogD (pH = 7.4): 2.846299
• Log P: 2.8463
• 摩尔折射率: 95.7854 cm^3
• 极化性: 36.7515 Å^3
• 极化表面积: 56.15 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.86
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4