1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethan-1-one

• ChemBase编号: 390114
• 分子式: C22H19ClN6OS
• 平均质量: 450.94386
• 单一同位素质量: 450.10295794
• SMILES: n12c(nnc1ccc(n2)SCC(=O)N1CC(c2cc(Cl)ccc2)CC1)c1cnccc1
• Canonical SMILES: Clc1cccc(c1)C1CCN(C1)C(=O)CSc1ccc2n(n1)c(nn2)c1cccnc1
• InChI: InChI=1S/C22H19ClN6OS/c23-18-5-1-3-15(11-18)17-8-10-28(13-17)21(30)14-31-20-7-6-19-25-26-22(29(19)27-20)16-4-2-9-24-12-16/h1-7,9,11-12,17H,8,10,13-14H2
• InChIKey: YUHZOTGECMRCQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-chlorophenyl)pyrrolidin-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-[3-(3-chlorophenyl)pyrrolidin-1-yl]-2-{[3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}ethanone
• 别名: 6-({2-[3-(3-chlorophenyl)-1-pyrrolidinyl]-2-oxoethyl}thio)-3-(3-pyridinyl)[1,2,4]triazolo[4,3-b]pyridazine

理论计算性质

JChem

• Acid pKa: 18.783314
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.029179
• LogD (pH = 7.4): 3.0378592
• Log P: 3.0379713
• 摩尔折射率: 144.7671 cm^3
• 极化性: 46.946377 Å^3
• 极化表面积: 76.28 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: 6
• 质子供体: 0
• Log P: 2.92
• LOG S: -6.2
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 5