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

• ChemBase编号: 624567
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CC1)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C20H27N5O2/c1-14-11-18(26)25(22-15(14)2)13-19(27)23-8-5-17(6-9-23)20-21-7-10-24(20)12-16-3-4-16/h7,10-11,16-17H,3-6,8-9,12-13H2,1-2H3
• InChIKey: RBUUIWZXVIVCLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.615141
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.03891989
• LogD (pH = 7.4): 0.6887545
• Log P: 0.71927196
• 摩尔折射率: 103.4218 cm^3
• 极化性: 39.103626 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: 0.27
• LOG S: -3.43
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5