(2S)-2-amino-3-(1H-imidazol-4-yl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropanamide

• ChemBase编号: 660582
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(ncc(c1)CN(C(=O)[C@H](Cc1nc[nH]c1)N)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)[C@H](Cc1c[nH]cn1)N)C
• InChI: InChI=1S/C18H22N6O2/c1-23(18(25)17(19)6-14-9-20-12-21-14)10-13-8-22-24(11-13)15-4-3-5-16(7-15)26-2/h3-5,7-9,11-12,17H,6,10,19H2,1-2H3,(H,20,21)/t17-/m0/s1
• InChIKey: MESQGRJXNBAKPO-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropanamide
• IUPAC传统名: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methylpropanamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-L-histidinamide

理论计算性质

JChem

• Acid pKa: 13.09211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4033773
• LogD (pH = 7.4): -0.2957241
• Log P: 0.28199834
• 摩尔折射率: 98.5464 cm^3
• 极化性: 38.271343 Å^3
• 极化表面积: 102.06 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: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.84
• 极化表面积: 102.06 Å^2
• 可自由旋转的化学键: 7