(2S)-4-methyl-2-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]formamido}pentanamide

• ChemBase编号: 731389
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)c1[nH]nc(c1)c1cccn1C)C
• InChI: InChI=1S/C15H21N5O2/c1-9(2)7-11(14(16)21)17-15(22)12-8-10(18-19-12)13-5-4-6-20(13)3/h4-6,8-9,11H,7H2,1-3H3,(H2,16,21)(H,17,22)(H,18,19)/t11-/m0/s1
• InChIKey: FOHRGQZIECIZRI-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]formamido}pentanamide
• IUPAC传统名: (2S)-4-methyl-2-{[5-(1-methylpyrrol-2-yl)-2H-pyrazol-3-yl]formamido}pentanamide
• 别名: N~2~-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-L-leucinamide

理论计算性质

JChem

• Acid pKa: 9.3650465
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0222307
• LogD (pH = 7.4): 1.0177327
• Log P: 1.0222994
• 摩尔折射率: 83.9695 cm^3
• 极化性: 32.64894 Å^3
• 极化表面积: 105.8 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: 3
• 质子供体: 3
• Log P: 0.51
• LOG S: -1.85
• 极化表面积: 105.8 Å^2
• 可自由旋转的化学键: 6