4-(1H-imidazol-1-ylmethyl)-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-ol

• ChemBase编号: 827744
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(C(=O)N2CCC(CC2)(Cn2cncc2)O)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C16H23N5O2/c1-2-3-13-10-14(19-18-13)15(22)21-7-4-16(23,5-8-21)11-20-9-6-17-12-20/h6,9-10,12,23H,2-5,7-8,11H2,1H3,(H,18,19)
• InChIKey: BWMISSWYOUJFOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-(5-propyl-2H-pyrazole-3-carbonyl)piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 9.769375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6097599
• LogD (pH = 7.4): -0.14693335
• Log P: -0.07934674
• 摩尔折射率: 87.8685 cm^3
• 极化性: 32.730007 Å^3
• 极化表面积: 87.04 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: 2
• Log P: -0.73
• LOG S: -2.2
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5