6-[3-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-oxopropyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 411548
• 分子式: C20H29N7O2
• 平均质量: 399.48996
• 单一同位素质量: 399.2382732
• SMILES: n1(c(nnc1C1CCN(C(=O)CCc2n[nH]c(=O)cc2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)CCc1ccc(=O)[nH]n1)C
• InChI: InChI=1S/C20H29N7O2/c1-25(2)13-17-22-24-20(27(17)16-5-6-16)14-9-11-26(12-10-14)19(29)8-4-15-3-7-18(28)23-21-15/h3,7,14,16H,4-6,8-13H2,1-2H3,(H,23,28)
• InChIKey: YDNFFCWUUNKEAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-oxopropyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[3-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-3-oxopropyl]-2H-pyridazin-3-one
• 别名: 6-[3-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-oxopropyl]pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.502865
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8435707
• LogD (pH = 7.4): -0.86448324
• Log P: -0.8139763
• 摩尔折射率: 112.3318 cm^3
• 极化性: 41.610252 Å^3
• 极化表面积: 95.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.51
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 7