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

• ChemBase编号: 526445
• 分子式: C20H22FN3S
• 平均质量: 355.4721832
• 单一同位素质量: 355.15184694
• SMILES: c12c(cnn1c1cc(F)ccc1)C(NCc1cscc1)CC(C2)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NCc1cscc1
• InChI: InChI=1S/C20H22FN3S/c1-20(2)9-18(22-11-14-6-7-25-13-14)17-12-23-24(19(17)10-20)16-5-3-4-15(21)8-16/h3-8,12-13,18,22H,9-11H2,1-2H3
• InChIKey: KQIOSOZPMKCJSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-6,6-dimethyl-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3-fluorophenyl)-6,6-dimethyl-N-(thiophen-3-ylmethyl)-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(3-fluorophenyl)-6,6-dimethyl-N-(3-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7390817
• LogD (pH = 7.4): 3.3801875
• Log P: 4.604983
• 摩尔折射率: 100.8395 cm^3
• 极化性: 38.90024 Å^3
• 极化表面积: 29.85 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: 3
• 质子供体: 1
• Log P: 4.72
• LOG S: -5.45
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4