N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 464455
• 分子式: C22H28ClN5
• 平均质量: 397.94422
• 单一同位素质量: 397.2033236
• SMILES: c12c(cnn1c1ccc(cc1)C)C(NCc1c(n(nc1C)C)Cl)CC(C2)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C22H28ClN5/c1-14-6-8-16(9-7-14)28-20-11-22(3,4)10-19(18(20)13-25-28)24-12-17-15(2)26-27(5)21(17)23/h6-9,13,19,24H,10-12H2,1-5H3
• InChIKey: DQFUZMYTDYOVQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-amine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8062474
• LogD (pH = 7.4): 3.5189478
• Log P: 4.073546
• 摩尔折射率: 126.8593 cm^3
• 极化性: 44.59932 Å^3
• 极化表面积: 47.67 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: 5
• 质子供体: 1
• Log P: 4.27
• LOG S: -6.23
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 4