2-{5-[1-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase编号: 645556
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCC(CC1)c1[nH]nc(c1)CC(=O)O
• InChI: InChI=1S/C19H25N5O3/c1-11-2-3-15-14(8-11)18(23-21-15)19(27)24-6-4-12(5-7-24)16-9-13(20-22-16)10-17(25)26/h9,11-12H,2-8,10H2,1H3,(H,20,22)(H,21,23)(H,25,26)
• InChIKey: MWFIENIXQPBFTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC传统名: {5-[1-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• 别名: (5-{1-[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.062399
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.09338286
• LogD (pH = 7.4): -1.5766395
• Log P: 1.5496318
• 摩尔折射率: 101.4648 cm^3
• 极化性: 37.444435 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: 0.44
• LOG S: -2.28
• 极化表面积: 114.97 Å^2
• 可自由旋转的化学键: 4