6,6-dimethyl-1-phenyl-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 477962
• 分子式: C23H25N5S
• 平均质量: 403.5431
• 单一同位素质量: 403.18306683
• SMILES: c12c(cnn1c1ccccc1)C(NCc1n(c3nccs3)ccc1)CC(C2)(C)C
• Canonical SMILES: CC1(C)CC(NCc2cccn2c2nccs2)c2c(C1)n(nc2)c1ccccc1
• InChI: InChI=1S/C23H25N5S/c1-23(2)13-20(25-15-18-9-6-11-27(18)22-24-10-12-29-22)19-16-26-28(21(19)14-23)17-7-4-3-5-8-17/h3-12,16,20,25H,13-15H2,1-2H3
• InChIKey: JNGFSFKYBOAGLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-1-phenyl-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 6,6-dimethyl-1-phenyl-N-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}-5,7-dihydro-4H-indazol-4-amine
• 别名: 6,6-dimethyl-1-phenyl-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-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): 2.1581643
• LogD (pH = 7.4): 3.8541322
• Log P: 4.9064016
• 摩尔折射率: 127.8289 cm^3
• 极化性: 45.699234 Å^3
• 极化表面积: 47.67 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: 5
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.48
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5