1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 600510
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCC(n2c(ncc2)C)(C(=O)O)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C17H21N5O3/c1-11-18-6-9-22(11)17(16(24)25)4-7-21(8-5-17)15(23)14-10-13(19-20-14)12-2-3-12/h6,9-10,12H,2-5,7-8H2,1H3,(H,19,20)(H,24,25)
• InChIKey: BPKBKLVFIRVRBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3387454
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1565585
• LogD (pH = 7.4): -1.4999442
• Log P: -1.148199
• 摩尔折射率: 90.423 cm^3
• 极化性: 33.79477 Å^3
• 极化表面积: 104.11 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: 5
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.37
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4