1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 599841
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(Cc2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C18H27N5O2/c1-4-22-12-8-19-16(22)13-21-10-6-18(7-11-21,17(24)25)23-9-5-15(20-23)14(2)3/h5,8-9,12,14H,4,6-7,10-11,13H2,1-3H3,(H,24,25)
• InChIKey: PXUKWMRKJVCYIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(1-ethylimidazol-2-yl)methyl]-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• 极化性: 36.803722 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
• Acid pKa: 3.2648044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61740446
• LogD (pH = 7.4): -0.88850915
• Log P: -0.6230295
• 摩尔折射率: 106.8695 cm^3

Provided by Chembridge

• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -5.62