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

• ChemBase编号: 331074
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(Cc2cnc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(cn1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C19H21N5O3/c1-14-20-11-15(12-21-14)13-23-8-5-19(6-9-23,18(25)26)24-7-4-16(22-24)17-3-2-10-27-17/h2-4,7,10-12H,5-6,8-9,13H2,1H3,(H,25,26)
• InChIKey: DVESBZQNBZCLLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4736261
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6053492
• LogD (pH = 7.4): -1.6651
• Log P: -1.6050428
• 摩尔折射率: 109.5933 cm^3
• 极化性: 38.738544 Å^3
• 极化表面积: 97.28 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: 7
• 质子供体: 1
• Log P: 0.85
• LOG S: -4.67
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 5