N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase编号: 626392
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(c2nnc(NCC[C@H]3[C@H]4C=C[C@H](C4)C3)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H21N5/c1-22-9-8-19-17(22)15-4-5-16(21-20-15)18-7-6-14-11-12-2-3-13(14)10-12/h2-5,8-9,12-14H,6-7,10-11H2,1H3,(H,18,21)/t12-,13+,14-/m1/s1
• InChIKey: QUWCFHJZISCGIB-HZSPNIEDSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 18.869797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1413674
• LogD (pH = 7.4): 2.1435578
• Log P: 2.143586
• 摩尔折射率: 101.0864 cm^3
• 极化性: 33.41177 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.81
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5