methyl 4-({[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)benzoate

• ChemBase编号: 674826
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: n1(c2c(cn1)C(NCc1ccc(C(=O)OC)cc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C24H27N3O2/c1-16-11-17(2)13-20(12-16)27-23-6-4-5-22(21(23)15-26-27)25-14-18-7-9-19(10-8-18)24(28)29-3/h7-13,15,22,25H,4-6,14H2,1-3H3
• InChIKey: LDRUCTZKWBGILL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)benzoate
• IUPAC传统名: methyl 4-({[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)benzoate
• 别名: methyl 4-({[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.325412
• LogD (pH = 7.4): 4.000947
• Log P: 5.1250925
• 摩尔折射率: 116.6013 cm^3
• 极化性: 44.88395 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.43
• LOG S: -6.17
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5