1-(4-fluorophenyl)-6,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 457727
• 分子式: C23H27FN4S
• 平均质量: 410.5506832
• 单一同位素质量: 410.1940461
• SMILES: c12c(cnn1c1ccc(cc1)F)C(NCc1nc3c(s1)CCCC3)CC(C2)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C23H27FN4S/c1-23(2)11-19(25-14-22-27-18-5-3-4-6-21(18)29-22)17-13-26-28(20(17)12-23)16-9-7-15(24)8-10-16/h7-10,13,19,25H,3-6,11-12,14H2,1-2H3
• InChIKey: MKLNKFNSWBGKKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-6,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-fluorophenyl)-6,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(4-fluorophenyl)-6,6-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-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): 3.135905
• LogD (pH = 7.4): 4.717972
• Log P: 5.01511
• 摩尔折射率: 115.2656 cm^3
• 极化性: 44.500217 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.99
• LOG S: -6.52
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4