N-[6-methyl-4-(trifluoromethyl)-1H,6H-[1,2]diazolo[3,4-c]pyrazol-3-yl]-5-(pyrrolidin-1-yl)pyridazin-3-amine

• ChemBase编号: 373500
• 分子式: C14H15F3N8
• 平均质量: 352.3177096
• 单一同位素质量: 352.13717718
• SMILES: c12c(nn(c1[nH]nc2Nc1cc(N2CCCC2)cnn1)C)C(F)(F)F
• Canonical SMILES: Cn1nc(c2c1[nH]nc2Nc1nncc(c1)N1CCCC1)C(F)(F)F
• InChI: InChI=1S/C14H15F3N8/c1-24-13-10(11(23-24)14(15,16)17)12(21-22-13)19-9-6-8(7-18-20-9)25-4-2-3-5-25/h6-7H,2-5H2,1H3,(H2,19,20,21,22)
• InChIKey: QJWAXGUGBSCYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6-methyl-4-(trifluoromethyl)-1H,6H-[1,2]diazolo[3,4-c]pyrazol-3-yl]-5-(pyrrolidin-1-yl)pyridazin-3-amine
• IUPAC传统名: N-[6-methyl-4-(trifluoromethyl)-1H-[1,2]diazolo[3,4-c]pyrazol-3-yl]-5-(pyrrolidin-1-yl)pyridazin-3-amine
• 别名: 6-methyl-N-[5-(1-pyrrolidinyl)-3-pyridazinyl]-4-(trifluoromethyl)-1,6-dihydropyrazolo[3,4-c]pyrazol-3-amine

理论计算性质

JChem

• Acid pKa: 9.179524
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1688988
• LogD (pH = 7.4): 2.1526694
• Log P: 2.211705
• 摩尔折射率: 98.3853 cm^3
• 极化性: 30.513748 Å^3
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.01
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 3