(2S)-2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamido]-3-(4-hydroxyphenyl)propanamide

• ChemBase编号: 699394
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1[nH]c(c(c1CCC(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)N)Cc1ccc(cc1)O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C17H22N4O3/c1-10-11(2)20-21-14(10)7-8-16(23)19-15(17(18)24)9-12-3-5-13(22)6-4-12/h3-6,15,22H,7-9H2,1-2H3,(H2,18,24)(H,19,23)(H,20,21)/t15-/m0/s1
• InChIKey: NJEJVNOWSQVTPM-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamido]-3-(4-hydroxyphenyl)propanamide
• IUPAC传统名: (2S)-2-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamido]-3-(4-hydroxyphenyl)propanamide
• 别名: N-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-L-tyrosinamide

理论计算性质

JChem

• Acid pKa: 9.503449
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.95566314
• LogD (pH = 7.4): 0.9525531
• Log P: 0.9559449
• 摩尔折射率: 91.1406 cm^3
• 极化性: 34.352642 Å^3
• 极化表面积: 121.1 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: 4
• Log P: 0.75
• LOG S: -1.67
• 极化表面积: 121.1 Å^2
• 可自由旋转的化学键: 7