2-({1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}oxy)pyrimidine

• ChemBase编号: 629248
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(C(=O)N2CCC(Oc3ncccn3)CC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCC(CC1)Oc1ncccn1)C
• InChI: InChI=1S/C17H23N5O2/c1-12(2)10-13-11-15(21-20-13)16(23)22-8-4-14(5-9-22)24-17-18-6-3-7-19-17/h3,6-7,11-12,14H,4-5,8-10H2,1-2H3,(H,20,21)
• InChIKey: LQOZOBHXLKPFKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}oxy)pyrimidine
• IUPAC传统名: 2-({1-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}oxy)pyrimidine
• 别名: 2-({1-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]piperidin-4-yl}oxy)pyrimidine

理论计算性质

JChem

• Acid pKa: 9.753091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4662544
• LogD (pH = 7.4): 1.4645276
• Log P: 1.466404
• 摩尔折射率: 91.4572 cm^3
• 极化性: 34.26178 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: 1.58
• LOG S: -2.95
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5