1-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)ethan-1-one

• ChemBase编号: 426461
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: n12c(nnc2C)ccc(n1)SCC(=O)N1[C@H](C=C(C[C@@H]1CC=C)C)CC=C
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)CSc1ccc2n(n1)c(C)nn2)CC=C)C
• InChI: InChI=1S/C20H25N5OS/c1-5-7-16-11-14(3)12-17(8-6-2)24(16)20(26)13-27-19-10-9-18-22-21-15(4)25(18)23-19/h5-6,9-11,16-17H,1-2,7-8,12-13H2,3-4H3/t16-,17-/m0/s1
• InChIKey: QNCQIKLZTJVDEC-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)ethan-1-one
• IUPAC传统名: 1-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)ethanone
• 别名: 6-({2-[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydro-1(2H)-pyridinyl]-2-oxoethyl}thio)-3-methyl[1,2,4]triazolo[4,3-b]pyridazine

理论计算性质

JChem

• Acid pKa: 18.669619
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8921893
• LogD (pH = 7.4): 2.8923862
• Log P: 2.8923886
• 摩尔折射率: 123.9131 cm^3
• 极化性: 41.878105 Å^3
• 极化表面积: 63.39 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: 0
• Log P: 3.22
• LOG S: -4.66
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 7