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

• ChemBase编号: 371392
• 分子式: C24H33FN4O
• 平均质量: 412.5434232
• 单一同位素质量: 412.26383992
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc(c(cc1)C)F)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccc(c(c1)F)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H33FN4O/c1-3-29-22-11-10-19(26-16-18-9-8-17(2)21(25)14-18)15-20(22)23(27-29)24(30)28-12-6-4-5-7-13-28/h8-9,14,19,26H,3-7,10-13,15-16H2,1-2H3
• InChIKey: VAMZBWYXFGQKTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-ethyl-N-[(3-fluoro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-ethyl-N-[(3-fluoro-4-methylphenyl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-1-ethyl-N-(3-fluoro-4-methylbenzyl)-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): 1.1491395
• LogD (pH = 7.4): 2.4385514
• Log P: 4.272616
• 摩尔折射率: 130.4383 cm^3
• 极化性: 44.762337 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: 3.6
• LOG S: -6.0
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4