6-{1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 490964
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(C(=O)N2CCC(c3nc(nc(c3)O)C)CC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C21H23N5O3/c1-13-23-18(11-19(27)24-13)14-6-8-26(9-7-14)21(28)17-12-22-25-20(17)15-4-3-5-16(10-15)29-2/h3-5,10-12,14H,6-9H2,1-2H3,(H,22,25)(H,23,24,27)
• InChIKey: AZJQUWFETKROCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 6-(1-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-4-piperidinyl)-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 10.604698
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7243514
• LogD (pH = 7.4): 2.724121
• Log P: 2.7243903
• 摩尔折射率: 109.8154 cm^3
• 极化性: 42.09925 Å^3
• 极化表面积: 104.23 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: 6
• 质子供体: 2
• Log P: -0.19
• LOG S: -3.22
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 4