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

• ChemBase编号: 862524
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC(CC1)(O)Cn1cncc1)C
• InChI: InChI=1S/C17H25N5O2/c1-3-4-14-11-15(20(2)19-14)16(23)22-8-5-17(24,6-9-22)12-21-10-7-18-13-21/h7,10-11,13,24H,3-6,8-9,12H2,1-2H3
• InChIKey: YIUTVGUBLZKLRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.251575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4860284
• LogD (pH = 7.4): -0.021449167
• Log P: 0.044329327
• 摩尔折射率: 103.0845 cm^3
• 极化性: 34.48545 Å^3
• 极化表面积: 76.18 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: -0.88
• LOG S: -2.17
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5