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

• ChemBase编号: 410444
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(Cc2n(ccn2)CCC)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C19H29N5O2/c1-4-9-23-13-8-20-17(23)14-22-11-6-19(7-12-22,18(25)26)24-10-5-16(21-24)15(2)3/h5,8,10,13,15H,4,6-7,9,11-12,14H2,1-3H3,(H,25,26)
• InChIKey: PJTOXVQXMGUTAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(propan-2-yl)-1H-pyrazol-1-yl]-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-isopropylpyrazol-1-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(3-isopropyl-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: 3.2691007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0735349
• LogD (pH = 7.4): -0.36399725
• Log P: -0.08020751
• 摩尔折射率: 111.3935 cm^3
• 极化性: 38.640984 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -6.17
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 7