N,N-dimethyl-2-[4-(1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetamide

• ChemBase编号: 651970
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n12nc(n3ncc(c3)C3=CCN(CC(=O)N(C)C)CC3)ccc1nnc2C
• Canonical SMILES: O=C(N(C)C)CN1CCC(=CC1)c1cnn(c1)c1ccc2n(n1)c(C)nn2
• InChI: InChI=1S/C18H22N8O/c1-13-20-21-16-4-5-17(22-26(13)16)25-11-15(10-19-25)14-6-8-24(9-7-14)12-18(27)23(2)3/h4-6,10-11H,7-9,12H2,1-3H3
• InChIKey: DFHBOAJOVIOHNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[4-(1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[4-(1-{3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl}pyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
• 别名: N,N-dimethyl-2-[4-[1-(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4126964
• LogD (pH = 7.4): -0.12544669
• Log P: -0.008571284
• 摩尔折射率: 116.2176 cm^3
• 极化性: 38.12112 Å^3
• 极化表面积: 84.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.7
• 极化表面积: 84.45 Å^2
• 可自由旋转的化学键: 4