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

• ChemBase编号: 610261
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1n(cc(n1)CN1CCC(c2[nH]nc(c2)CC(=O)O)CC1)c1ccccc1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H22N6O2/c26-19(27)11-15-10-18(22-20-15)14-6-8-24(9-7-14)12-16-13-25(23-21-16)17-4-2-1-3-5-17/h1-5,10,13-14H,6-9,11-12H2,(H,20,22)(H,26,27)
• InChIKey: LRCVNMREHXMTNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7320995
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5240943
• LogD (pH = 7.4): -0.85676575
• Log P: -0.5318511
• 摩尔折射率: 102.1603 cm^3
• 极化性: 38.892887 Å^3
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.81
• LOG S: -4.63
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 6