1-(2-cyclopropylpyrimidine-5-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 859892
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2cnc(nc2)C2CC2)CC1
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C18H21N5O3/c1-12-8-21-23(11-12)18(17(25)26)4-6-22(7-5-18)16(24)14-9-19-15(20-10-14)13-2-3-13/h8-11,13H,2-7H2,1H3,(H,25,26)
• InChIKey: NVHGFDSPCROCNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclopropylpyrimidine-5-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-cyclopropylpyrimidine-5-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(2-cyclopropylpyrimidin-5-yl)carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.181687
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.583492
• LogD (pH = 7.4): -2.7566237
• Log P: 0.47653407
• 摩尔折射率: 105.2077 cm^3
• 极化性: 35.180187 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: -0.31
• LOG S: -2.84
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4