1-[(2S,6S)-6-butyl-2-(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: 405431
• 分子式: C20H27N5OS
• 平均质量: 385.52628
• 单一同位素质量: 385.19363151
• SMILES: n12c(nnc2C)ccc(n1)SCC(=O)N1[C@H](C=CC[C@@H]1CC=C)CCCC
• Canonical SMILES: C=CC[C@H]1CC=C[C@@H](N1C(=O)CSc1ccc2n(n1)c(C)nn2)CCCC
• InChI: InChI=1S/C20H27N5OS/c1-4-6-9-17-11-7-10-16(8-5-2)24(17)20(26)14-27-19-13-12-18-22-21-15(3)25(18)23-19/h5,7,11-13,16-17H,2,4,6,8-10,14H2,1,3H3/t16-,17-/m0/s1
• InChIKey: WQLWKHSFKJVWBF-IRXDYDNUSA-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-methyl-[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-methyl-[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-methyl[1,2,4]triazolo[4,3-b]pyridazine

理论计算性质

JChem

• Acid pKa: 18.672997
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3973846
• LogD (pH = 7.4): 3.3975816
• Log P: 3.397584
• 摩尔折射率: 124.188 cm^3
• 极化性: 42.120144 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.62
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 6