6-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 403404
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC(c2c(c3cc(OC)ccc3)cn[nH]2)CC1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C21H23N5O3/c1-25-19(27)7-6-18(24-25)21(28)26-10-8-14(9-11-26)20-17(13-22-23-20)15-4-3-5-16(12-15)29-2/h3-7,12-14H,8-11H2,1-2H3,(H,22,23)
• InChIKey: WHNKNTDQLXFNBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-2-methylpyridazin-3-one
• 别名: 6-({4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 14.060724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4336909
• LogD (pH = 7.4): 1.4337559
• Log P: 1.4337568
• 摩尔折射率: 110.7715 cm^3
• 极化性: 42.304844 Å^3
• 极化表面积: 90.89 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: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.51
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4