2-ethyl-5-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 713715
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2cnc(nc2)CC)CC1)c1cc(OC)ccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)OC
• InChI: InChI=1S/C22H25N5O2/c1-3-20-23-12-17(13-24-20)22(28)27-9-7-15(8-10-27)21-19(14-25-26-21)16-5-4-6-18(11-16)29-2/h4-6,11-15H,3,7-10H2,1-2H3,(H,25,26)
• InChIKey: WLCRPFLSVFMREI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 2-ethyl-5-({4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyrimidine

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): 2.2835197
• LogD (pH = 7.4): 2.2835968
• Log P: 2.2835977
• 摩尔折射率: 112.8723 cm^3
• 极化性: 43.326412 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.43
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5