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

• ChemBase编号: 705456
• 分子式: C23H30F2N4O
• 平均质量: 416.5073064
• 单一同位素质量: 416.23876804
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc(c(cc1)F)F)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccc(c(c1)F)F)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H30F2N4O/c1-2-29-21-10-8-17(26-15-16-7-9-19(24)20(25)13-16)14-18(21)22(27-29)23(30)28-11-5-3-4-6-12-28/h7,9,13,17,26H,2-6,8,10-12,14-15H2,1H3
• InChIKey: JLWYUIFEFVLQKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-N-[(3,4-difluorophenyl)methyl]-1-ethyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-N-[(3,4-difluorophenyl)methyl]-1-ethyl-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-N-(3,4-difluorobenzyl)-1-ethyl-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): 0.8423639
• LogD (pH = 7.4): 2.2782729
• Log P: 3.9018962
• 摩尔折射率: 125.6135 cm^3
• 极化性: 42.693325 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: 3.17
• LOG S: -5.85
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4