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

• ChemBase编号: 418026
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N[C@H](C(=O)N)[C@H](O)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)NC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)O
• InChI: InChI=1S/C17H20N6O3/c1-9(24)15(16(18)25)20-17(26)13-7-11(21-22-13)8-23-10(2)19-12-5-3-4-6-14(12)23/h3-7,9,15,24H,8H2,1-2H3,(H2,18,25)(H,20,26)(H,21,22)/t9-,15+/m1/s1
• InChIKey: MLJJUJRCVXUVKQ-PSLIRLAXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-hydroxy-2-({5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazol-3-yl}formamido)butanamide
• IUPAC传统名: (2S,3R)-3-hydroxy-2-({5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1H-pyrazol-3-yl}formamido)butanamide
• 别名: N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.552145
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.0286773
• LogD (pH = 7.4): -0.42452115
• Log P: -0.3754603
• 摩尔折射率: 94.4497 cm^3
• 极化性: 36.63463 Å^3
• 极化表面积: 138.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.34
• LOG S: -2.82
• 极化表面积: 138.92 Å^2
• 可自由旋转的化学键: 6