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

• ChemBase编号: 662539
• 分子式: C18H25F3N4O
• 平均质量: 370.4125096
• 单一同位素质量: 370.1980461
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC(F)(F)F)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC(F)(F)F)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H25F3N4O/c1-2-8-25-15-7-6-13(22-12-18(19,20)21)11-14(15)16(23-25)17(26)24-9-4-3-5-10-24/h2,13,22H,1,3-12H2
• InChIKey: YAGLUIPEVYXNGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-N-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-3-(1-piperidinylcarbonyl)-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): 2.6977785
• LogD (pH = 7.4): 2.775896
• Log P: 2.7769887
• 摩尔折射率: 105.8313 cm^3
• 极化性: 34.70927 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: 1.9
• LOG S: -4.81
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5