(2R)-2-[(3-methyl-1-propyl-1H-pyrazol-4-yl)formamido]-3-(pyridin-4-yl)propanoic acid

• ChemBase编号: 542351
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(C(=O)N[C@@H](C(=O)O)Cc2ccncc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N[C@@H](C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C16H20N4O3/c1-3-8-20-10-13(11(2)19-20)15(21)18-14(16(22)23)9-12-4-6-17-7-5-12/h4-7,10,14H,3,8-9H2,1-2H3,(H,18,21)(H,22,23)/t14-/m1/s1
• InChIKey: YXQVUBREKVVJLL-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(3-methyl-1-propyl-1H-pyrazol-4-yl)formamido]-3-(pyridin-4-yl)propanoic acid
• IUPAC传统名: (2R)-2-[(3-methyl-1-propylpyrazol-4-yl)formamido]-3-(pyridin-4-yl)propanoic acid
• 别名: N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-(4-pyridinyl)-D-alanine

理论计算性质

JChem

• Acid pKa: 3.3065562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.71289784
• LogD (pH = 7.4): -2.2214575
• Log P: -0.15782005
• 摩尔折射率: 95.8412 cm^3
• 极化性: 31.964485 Å^3
• 极化表面积: 97.11 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: 0.74
• LOG S: -0.84
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 7