2-{5-[1-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase编号: 745056
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c2nc([nH]c2ccc1)C)C(=O)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1cccc2c1nc([nH]2)C
• InChI: InChI=1S/C19H21N5O3/c1-11-20-15-4-2-3-14(18(15)21-11)19(27)24-7-5-12(6-8-24)16-9-13(22-23-16)10-17(25)26/h2-4,9,12H,5-8,10H2,1H3,(H,20,21)(H,22,23)(H,25,26)
• InChIKey: JMLZOECQVZXMQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC传统名: {5-[1-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• 别名: (5-{1-[(2-methyl-1H-benzimidazol-4-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.0342712
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.39761433
• LogD (pH = 7.4): -1.9210538
• Log P: -0.1744031
• 摩尔折射率: 99.6441 cm^3
• 极化性: 38.3345 Å^3
• 极化表面积: 114.97 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: 3
• Log P: -0.28
• LOG S: -2.95
• 极化表面积: 114.97 Å^2
• 可自由旋转的化学键: 4