6-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 760043
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C19H25N5O2/c1-22-17(25)6-5-16(21-22)19(26)23-10-7-15(8-11-23)18-20-9-12-24(18)13-14-3-2-4-14/h5-6,9,12,14-15H,2-4,7-8,10-11,13H2,1H3
• InChIKey: AVOCMMHIEASYFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-2-methylpyridazin-3-one
• 别名: 6-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.56954885
• LogD (pH = 7.4): 1.2193835
• Log P: 1.249901
• 摩尔折射率: 99.376 cm^3
• 极化性: 37.26745 Å^3
• 极化表面积: 70.8 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: 4
• 质子供体: 0
• Log P: -0.24
• LOG S: -2.9
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4