(2S)-3-(1H-indol-3-yl)-2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]propanoic acid

• ChemBase编号: 734254
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(C(=O)N[C@H](C(=O)O)Cc2c[nH]c3c2cccc3)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N4O3/c1-3-8-23-12(2)15(11-21-23)18(24)22-17(19(25)26)9-13-10-20-16-7-5-4-6-14(13)16/h4-7,10-11,17,20H,3,8-9H2,1-2H3,(H,22,24)(H,25,26)/t17-/m0/s1
• InChIKey: CGIHBVRNLWUXAC-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(1H-indol-3-yl)-2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]propanoic acid
• IUPAC传统名: (2S)-3-(1H-indol-3-yl)-2-[(5-methyl-1-propylpyrazol-4-yl)formamido]propanoic acid
• 别名: N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-L-tryptophan

理论计算性质

JChem

• Acid pKa: 3.732288
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.58449364
• LogD (pH = 7.4): -0.93775356
• Log P: 2.35615
• 摩尔折射率: 109.6428 cm^3
• 极化性: 38.012955 Å^3
• 极化表面积: 100.01 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: 3
• Log P: 2.16
• LOG S: -3.63
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 7