2-(2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 819853
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C21H29N5O2/c1-15-11-19(27)26(23-16(15)2)14-20(28)24-9-4-7-18(13-24)21-22-8-10-25(21)12-17-5-3-6-17/h8,10-11,17-18H,3-7,9,12-14H2,1-2H3
• InChIKey: VVGGLXYPRCOFMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.60869
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6531089
• LogD (pH = 7.4): 1.2909645
• Log P: 1.3197482
• 摩尔折射率: 107.8688 cm^3
• 极化性: 40.94056 Å^3
• 极化表面积: 70.8 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: 4
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.76
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5