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

• ChemBase编号: 506478
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(F)cccc1)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1ccccc1F)C)N1CCCCCC1
• InChI: InChI=1S/C22H29FN4O/c1-26-20-11-10-17(24-15-16-8-4-5-9-19(16)23)14-18(20)21(25-26)22(28)27-12-6-2-3-7-13-27/h4-5,8-9,17,24H,2-3,6-7,10-15H2,1H3
• InChIKey: IJLKWOWZYRZFOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-[(2-fluorophenyl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-[(2-fluorophenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-N-(2-fluorobenzyl)-1-methyl-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): 0.46420357
• LogD (pH = 7.4): 2.0522358
• Log P: 3.4023864
• 摩尔折射率: 120.6485 cm^3
• 极化性: 41.15975 Å^3
• 极化表面积: 50.16 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: 2.57
• LOG S: -5.1
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4