2-(5-{1-[2-(1H-indazol-3-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase编号: 626205
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(CC(=O)N2CCC(c3[nH]nc(c3)CC(=O)O)CC2)c2c([nH]1)cccc2
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C19H21N5O3/c25-18(11-17-14-3-1-2-4-15(14)21-23-17)24-7-5-12(6-8-24)16-9-13(20-22-16)10-19(26)27/h1-4,9,12H,5-8,10-11H2,(H,20,22)(H,21,23)(H,26,27)
• InChIKey: VTDITLULUUGHFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[2-(1H-indazol-3-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• IUPAC传统名: (5-{1-[2-(1H-indazol-3-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• 别名: {5-[1-(1H-indazol-3-ylacetyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.0598283
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.054826893
• LogD (pH = 7.4): -1.7249019
• Log P: 1.401335
• 摩尔折射率: 99.9874 cm^3
• 极化性: 38.61154 Å^3
• 极化表面积: 114.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.97
• LOG S: -2.71
• 极化表面积: 114.97 Å^2
• 可自由旋转的化学键: 5