6,6-dimethyl-1-phenyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 584359
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: c12c(cnn1c1ccccc1)C(NCc1cnccc1)CC(C2)(C)C
• Canonical SMILES: CC1(C)CC(NCc2cccnc2)c2c(C1)n(nc2)c1ccccc1
• InChI: InChI=1S/C21H24N4/c1-21(2)11-19(23-14-16-7-6-10-22-13-16)18-15-24-25(20(18)12-21)17-8-4-3-5-9-17/h3-10,13,15,19,23H,11-12,14H2,1-2H3
• InChIKey: CKJKKVUNTQDBIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-1-phenyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 6,6-dimethyl-1-phenyl-N-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-4-amine
• 别名: 6,6-dimethyl-1-phenyl-N-(3-pyridinylmethyl)-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): 0.6905106
• LogD (pH = 7.4): 2.3789706
• Log P: 3.4641666
• 摩尔折射率: 101.3604 cm^3
• 极化性: 39.758614 Å^3
• 极化表面积: 42.74 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.45
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4