4-(4-methyl-1H-pyrazol-1-yl)-1-[2-(propan-2-yl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid

• ChemBase编号: 780789
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2nc(ncc2)C(C)C)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)c1ccnc(n1)C(C)C)C(=O)O
• InChI: InChI=1S/C18H23N5O3/c1-12(2)15-19-7-4-14(21-15)16(24)22-8-5-18(6-9-22,17(25)26)23-11-13(3)10-20-23/h4,7,10-12H,5-6,8-9H2,1-3H3,(H,25,26)
• InChIKey: JPLWLXAFIYIBTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[2-(propan-2-yl)pyrimidine-4-carbonyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-isopropylpyrimidine-4-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(2-isopropylpyrimidin-4-yl)carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.200308
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7080387
• LogD (pH = 7.4): -1.8956286
• Log P: 1.3408267
• 摩尔折射率: 106.6379 cm^3
• 极化性: 35.89725 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.48
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4