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

• ChemBase编号: 366221
• 分子式: C19H29N7O2
• 平均质量: 387.47926
• 单一同位素质量: 387.2382732
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2nc(c(cc2=O)C)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)Cn1nc(C)c(cc1=O)C)C
• InChI: InChI=1S/C19H29N7O2/c1-13-10-17(27)26(22-14(13)2)12-18(28)25-8-6-15(7-9-25)19-21-20-16(24(19)5)11-23(3)4/h10,15H,6-9,11-12H2,1-5H3
• InChIKey: GDSDSFCPMJHNGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.615141
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0460865
• LogD (pH = 7.4): -1.0585331
• Log P: -1.0071937
• 摩尔折射率: 109.5657 cm^3
• 极化性: 40.494953 Å^3
• 极化表面积: 86.93 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: -0.86
• LOG S: -2.6
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 5