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

• ChemBase编号: 420959
• 分子式: C22H28ClN5O
• 平均质量: 413.94362
• 单一同位素质量: 413.19823822
• SMILES: c12c(cnn1c1ccc(cc1)OC)C(NCc1c(n(nc1C)C)Cl)CC(C2)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C22H28ClN5O/c1-14-17(21(23)27(4)26-14)12-24-19-10-22(2,3)11-20-18(19)13-25-28(20)15-6-8-16(29-5)9-7-15/h6-9,13,19,24H,10-12H2,1-5H3
• InChIKey: VWDYEUCNDMGZQU-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]-1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1351558
• LogD (pH = 7.4): 2.847856
• Log P: 3.4024534
• 摩尔折射率: 128.2813 cm^3
• 极化性: 45.34831 Å^3
• 极化表面积: 56.9 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: 6
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.42
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 4