(2R)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}propanamide

• ChemBase编号: 648218
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)[C@@H](Cc1c[nH]c2c1cccc2)N)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)[C@@H](Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C18H24N6O/c1-12(2)24-11-21-22-17(24)10-23(3)18(25)15(19)8-13-9-20-16-7-5-4-6-14(13)16/h4-7,9,11-12,15,20H,8,10,19H2,1-3H3/t15-/m1/s1
• InChIKey: TVOOMAXKAWGEOB-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-3-(1H-indol-3-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}propanamide
• IUPAC传统名: (2R)-2-amino-3-(1H-indol-3-yl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylpropanamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-D-tryptophanamide

理论计算性质

JChem

• Acid pKa: 16.146156
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.819688
• LogD (pH = 7.4): -0.1251913
• Log P: 0.5325635
• 摩尔折射率: 98.9931 cm^3
• 极化性: 38.444103 Å^3
• 极化表面积: 92.83 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: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.68
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 6