N-(1-{1-[(2R)-2-amino-4-methylpentanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

• ChemBase编号: 486014
• 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)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)[C@@H](CC(C)C)N)C
• InChI: InChI=1S/C19H33N5O2/c1-13(2)11-16(20)19(26)23-9-6-15(7-10-23)24-17(5-8-21-24)22-18(25)12-14(3)4/h5,8,13-16H,6-7,9-12,20H2,1-4H3,(H,22,25)/t16-/m1/s1
• InChIKey: PTSBFLIBUJVYQR-MRXNPFEDSA-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)-3-methylbutanamide
• IUPAC传统名: N-(2-{1-[(2R)-2-amino-4-methylpentanoyl]piperidin-4-yl}pyrazol-3-yl)-3-methylbutanamide
• 别名: N-[1-(1-D-leucylpiperidin-4-yl)-1H-pyrazol-5-yl]-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.519818
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3627243
• LogD (pH = 7.4): 0.25251716
• Log P: 1.3126758
• 摩尔折射率: 114.1037 cm^3
• 极化性: 39.812626 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.67
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7