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

• ChemBase编号: 828799
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(C(=O)Cc2cn(cc2)C)CC1
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C19H26N4O3/c1-14(2)16-5-9-23(20-16)19(18(25)26)6-10-22(11-7-19)17(24)12-15-4-8-21(3)13-15/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3,(H,25,26)
• InChIKey: SVEQJPWGMCHWRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9173017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25232866
• LogD (pH = 7.4): -1.3477836
• Log P: 1.6867688
• 摩尔折射率: 108.9784 cm^3
• 极化性: 37.394367 Å^3
• 极化表面积: 80.36 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: 1.92
• LOG S: -3.45
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 5