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

• ChemBase编号: 409837
• 分子式: C22H23N5OS
• 平均质量: 405.51592
• 单一同位素质量: 405.16233138
• SMILES: n12c(nnc2C)ccc(n1)SCC(=O)N1[C@@H](C=CC[C@H]1CC=C)c1ccccc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CSc1ccc2n(n1)c(C)nn2)c1ccccc1
• InChI: InChI=1S/C22H23N5OS/c1-3-8-18-11-7-12-19(17-9-5-4-6-10-17)26(18)22(28)15-29-21-14-13-20-24-23-16(2)27(20)25-21/h3-7,9-10,12-14,18-19H,1,8,11,15H2,2H3/t18-,19+/m1/s1
• InChIKey: DMNFZERRXKVEDD-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)-1-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one
• IUPAC传统名: 2-({3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}sulfanyl)-1-[(2S,6R)-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]ethanone
• 别名: 6-({2-[(2R*,6S*)-2-allyl-6-phenyl-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: 18.628033
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.35339
• LogD (pH = 7.4): 3.353587
• Log P: 3.3535895
• 摩尔折射率: 130.326 cm^3
• 极化性: 44.343765 Å^3
• 极化表面积: 63.39 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: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -5.58
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 6