1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 728614
• 分子式: C17H23F3N4O
• 平均质量: 356.3859296
• 单一同位素质量: 356.18239604
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC(F)(F)F)C(=O)N1CCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC(F)(F)F)C(=O)N1CCCC1
• InChI: InChI=1S/C17H23F3N4O/c1-2-7-24-14-6-5-12(21-11-17(18,19)20)10-13(14)15(22-24)16(25)23-8-3-4-9-23/h2,12,21H,1,3-11H2
• InChIKey: QVBPEJSLYXMBDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-pyrrolidinylcarbonyl)-N-(2,2,2-trifluoroethyl)-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): 2.2532098
• LogD (pH = 7.4): 2.3313274
• Log P: 2.33242
• 摩尔折射率: 101.2303 cm^3
• 极化性: 32.891937 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -4.44
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5