1-(2,3-dimethylphenyl)-N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 771212
• 分子式: C23H31N5
• 平均质量: 377.52574
• 单一同位素质量: 377.25794602
• SMILES: n1(c2c(cn1)C(NCc1c(nn(c1)CCC)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: CCCn1nc(c(c1)CNC1CCCc2c1cnn2c1cccc(c1C)C)C
• InChI: InChI=1S/C23H31N5/c1-5-12-27-15-19(18(4)26-27)13-24-21-9-7-11-23-20(21)14-25-28(23)22-10-6-8-16(2)17(22)3/h6,8,10,14-15,21,24H,5,7,9,11-13H2,1-4H3
• InChIKey: PAYLPTMHEDGZMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2,3-dimethylphenyl)-N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.79

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9199665
• LogD (pH = 7.4): 3.6423242
• Log P: 4.5601764
• 摩尔折射率: 127.3435 cm^3
• 极化性: 44.489285 Å^3
• 极化表面积: 47.67 Å^2