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

• ChemBase编号: 387563
• 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)NCc1ccc(F)cc1)C(=O)N1CCCCCC1
• Canonical SMILES: Fc1ccc(cc1)CNC1CCc2c(C1)c(nn2C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H29FN4O/c1-26-20-11-10-18(24-15-16-6-8-17(23)9-7-16)14-19(20)21(25-26)22(28)27-12-4-2-3-5-13-27/h6-9,18,24H,2-5,10-15H2,1H3
• InChIKey: BSDRJQBMLWZELD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-[(4-fluorophenyl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-[(4-fluorophenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-N-(4-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): 0.27522516
• LogD (pH = 7.4): 1.5535104
• Log P: 3.4023864
• 摩尔折射率: 120.6485 cm^3
• 极化性: 41.159897 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: -5.21
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4