N-(1-{1-[(2R)-2-amino-4-methylpentanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

• ChemBase编号: 754033
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(n(ncc1)C1CCN(C(=O)[C@@H](CC(C)C)N)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: CC(C[C@H](C(=O)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)N)C
• InChI: InChI=1S/C19H33N5O2/c1-13(2)12-15(20)17(25)23-10-7-14(8-11-23)24-16(6-9-21-24)22-18(26)19(3,4)5/h6,9,13-15H,7-8,10-12,20H2,1-5H3,(H,22,26)/t15-/m1/s1
• InChIKey: UEOVBHDLUMLWDQ-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2R)-2-amino-4-methylpentanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide
• IUPAC传统名: N-(2-{1-[(2R)-2-amino-4-methylpentanoyl]piperidin-4-yl}pyrazol-3-yl)-2,2-dimethylpropanamide
• 别名: N-[1-(1-D-leucylpiperidin-4-yl)-1H-pyrazol-5-yl]-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.378453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9953106
• LogD (pH = 7.4): 0.61992997
• Log P: 1.6800886
• 摩尔折射率: 114.0296 cm^3
• 极化性: 39.812603 Å^3
• 极化表面积: 93.25 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: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.52
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6