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

• ChemBase编号: 712405
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1cc(F)ccc1)C(=O)N1CCOCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1cccc(c1)F)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H29FN4O2/c1-2-27-20-7-6-18(24-9-8-16-4-3-5-17(23)14-16)15-19(20)21(25-27)22(28)26-10-12-29-13-11-26/h3-5,14,18,24H,2,6-13,15H2,1H3
• InChIKey: VRPZKBBWCGPCEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(3-fluorophenyl)ethyl]-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[2-(3-fluorophenyl)ethyl]-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-[2-(3-fluorophenyl)ethyl]-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 极化性: 41.80041 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.667964
• LogD (pH = 7.4): 0.22479977
• Log P: 2.5344203
• 摩尔折射率: 122.4836 cm^3

Provided by Chembridge

• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -4.67