6-{1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 353516
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCC(c2cc(=O)[nH]cn2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)c1nc[nH]c(=O)c1)CC(C)C
• InChI: InChI=1S/C19H27N5O2/c1-4-24-17(10-15(22-24)9-13(2)3)19(26)23-7-5-14(6-8-23)16-11-18(25)21-12-20-16/h10-14H,4-9H2,1-3H3,(H,20,21,25)
• InChIKey: NRCIMSHNFKBIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperidin-4-yl}-3H-pyrimidin-4-one
• 别名: 6-{1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]piperidin-4-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.429667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1239761
• LogD (pH = 7.4): 1.1205443
• Log P: 1.1241207
• 摩尔折射率: 113.038 cm^3
• 极化性: 37.6998 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 0.66
• LOG S: -2.37
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5