4-(4-methyl-1H-pyrazol-1-yl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 736498
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(Cc2oc(c3n[nH]cc3)cc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)Cc1ccc(o1)c1n[nH]cc1)C(=O)O
• InChI: InChI=1S/C18H21N5O3/c1-13-10-20-23(11-13)18(17(24)25)5-8-22(9-6-18)12-14-2-3-16(26-14)15-4-7-19-21-15/h2-4,7,10-11H,5-6,8-9,12H2,1H3,(H,19,21)(H,24,25)
• InChIKey: BRMLIAVEXZKLJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.842046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0449235
• LogD (pH = 7.4): -1.0533053
• Log P: -1.040025
• 摩尔折射率: 106.9107 cm^3
• 极化性: 37.338913 Å^3
• 极化表面积: 100.18 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: 6
• 质子供体: 2
• Log P: 1.68
• LOG S: -5.3
• 极化表面积: 100.18 Å^2
• 可自由旋转的化学键: 5