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

• ChemBase编号: 827226
• 分子式: C24H28N6OS
• 平均质量: 448.58372
• 单一同位素质量: 448.20453055
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N1[C@H](C=CC[C@@H]1CC=C)CCCC)c1cnccc1
• Canonical SMILES: C=CC[C@H]1CC=C[C@@H](N1C(=O)CSc1ccc2n(n1)c(nn2)c1cccnc1)CCCC
• InChI: InChI=1S/C24H28N6OS/c1-3-5-10-20-12-6-11-19(8-4-2)29(20)23(31)17-32-22-14-13-21-26-27-24(30(21)28-22)18-9-7-15-25-16-18/h4,6-7,9,12-16,19-20H,2-3,5,8,10-11,17H2,1H3/t19-,20-/m0/s1
• InChIKey: OSIRGIGTCUUXJJ-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,6S)-6-butyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-[(2S,6S)-2-butyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethanone
• 别名: 6-({2-[(2S*,6S*)-2-allyl-6-butyl-3,6-dihydro-1(2H)-pyridinyl]-2-oxoethyl}thio)-3-(3-pyridinyl)[1,2,4]triazolo[4,3-b]pyridazine

理论计算性质

JChem

• Acid pKa: 18.672997
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.072825
• LogD (pH = 7.4): 4.0815053
• Log P: 4.0816174
• 摩尔折射率: 152.692 cm^3
• 极化性: 49.733208 Å^3
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.12
• LOG S: -5.58
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 7