4-(4-methyl-1H-pyrazol-1-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 865353
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(Cc2n(ccn2)CCC)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C17H25N5O2/c1-3-7-21-10-6-18-15(21)13-20-8-4-17(5-9-20,16(23)24)22-12-14(2)11-19-22/h6,10-12H,3-5,7-9,13H2,1-2H3,(H,23,24)
• InChIKey: NKTPYSJTUWWVQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1494877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.95313394
• LogD (pH = 7.4): -1.2300208
• Log P: -0.9590556
• 摩尔折射率: 102.6418 cm^3
• 极化性: 34.97055 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -5.21
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6