1-ethyl-N-(furan-3-ylmethyl)-N-methyl-5-[(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 747715
• 分子式: C18H23F3N4O2
• 平均质量: 384.3960296
• 单一同位素质量: 384.17731066
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC(F)(F)F)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC(F)(F)F)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C18H23F3N4O2/c1-3-25-15-5-4-13(22-11-18(19,20)21)8-14(15)16(23-25)17(26)24(2)9-12-6-7-27-10-12/h6-7,10,13,22H,3-5,8-9,11H2,1-2H3
• InChIKey: KIJVGRHAQICIHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-3-ylmethyl)-N-methyl-5-[(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-(furan-3-ylmethyl)-N-methyl-5-[(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-N-(3-furylmethyl)-N-methyl-5-[(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.337356
• LogD (pH = 7.4): 2.4158018
• Log P: 2.4168994
• 摩尔折射率: 106.4012 cm^3
• 极化性: 34.781937 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.75
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5