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

• ChemBase编号: 380902
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1c(F)cccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCc1ccccc1F)CC2)C)N1CCCC1
• InChI: InChI=1S/C21H27FN4O/c1-25-19-9-8-16(23-11-10-15-6-2-3-7-18(15)22)14-17(19)20(24-25)21(27)26-12-4-5-13-26/h2-3,6-7,16,23H,4-5,8-14H2,1H3
• InChIKey: HIXRSYPRJNPEBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)ethyl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(2-fluorophenyl)ethyl]-1-methyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[2-(2-fluorophenyl)ethyl]-1-methyl-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): -0.38828954
• LogD (pH = 7.4): 0.60168105
• Log P: 2.8019104
• 摩尔折射率: 116.2015 cm^3
• 极化性: 39.250977 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: 1.37
• LOG S: -5.18
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5