methyl (2S)-3-methyl-2-({5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazol-3-yl}formamido)butanoate

• ChemBase编号: 673729
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H23N5O3/c1-11(2)17(19(26)27-4)21-18(25)15-9-13(22-23-15)10-24-12(3)20-14-7-5-6-8-16(14)24/h5-9,11,17H,10H2,1-4H3,(H,21,25)(H,22,23)/t17-/m0/s1
• InChIKey: NPXJCMFMRSKAJE-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-methyl-2-({5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazol-3-yl}formamido)butanoate
• IUPAC传统名: methyl (2S)-3-methyl-2-({5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1H-pyrazol-3-yl}formamido)butanoate
• 别名: methyl N-({5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-L-valinate

理论计算性质

JChem

• Acid pKa: 8.5569515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4419905
• LogD (pH = 7.4): 2.046439
• Log P: 2.0952065
• 摩尔折射率: 100.4297 cm^3
• 极化性: 39.232166 Å^3
• 极化表面积: 101.9 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: 6
• 质子供体: 2
• Log P: 2.76
• LOG S: -5.47
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 5