4-[3-(propan-2-yl)-1H-pyrazol-1-yl]-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 772821
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(Cc2cnc(nc2)N2CCCC2)CC1
• Canonical SMILES: CC(c1ccn(n1)C1(CCN(CC1)Cc1cnc(nc1)N1CCCC1)C(=O)O)C
• InChI: InChI=1S/C21H30N6O2/c1-16(2)18-5-10-27(24-18)21(19(28)29)6-11-25(12-7-21)15-17-13-22-20(23-14-17)26-8-3-4-9-26/h5,10,13-14,16H,3-4,6-9,11-12,15H2,1-2H3,(H,28,29)
• InChIKey: ACHULCREFYDSAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(propan-2-yl)-1H-pyrazol-1-yl]-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-isopropylpyrazol-1-yl)-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidine-4-carboxylic acid
• 别名: 4-(3-isopropyl-1H-pyrazol-1-yl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.162381
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.22710148
• LogD (pH = 7.4): -0.30885452
• Log P: -0.22854273
• 摩尔折射率: 123.5223 cm^3
• 极化性: 42.375755 Å^3
• 极化表面积: 87.38 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: 1
• Log P: 2.53
• LOG S: -6.34
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6