1-ethyl-N-[(2-fluorophenyl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 445460
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(F)cccc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccccc1F)C(=O)N1CCCC1
• InChI: InChI=1S/C21H27FN4O/c1-2-26-19-10-9-16(23-14-15-7-3-4-8-18(15)22)13-17(19)20(24-26)21(27)25-11-5-6-12-25/h3-4,7-8,16,23H,2,5-6,9-14H2,1H3
• InChIKey: BISQBZCHFSKHAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(2-fluorophenyl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[(2-fluorophenyl)methyl]-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-(2-fluorobenzyl)-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06736858
• LogD (pH = 7.4): 1.5213257
• Log P: 2.870057
• 摩尔折射率: 116.1951 cm^3
• 极化性: 39.3219 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -5.05
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4