(2S)-2-amino-3-(1H-indol-3-yl)-N-(2-methoxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 591026
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)[C@H](Cc1c[nH]c2c1cccc2)N)CCOC
• Canonical SMILES: COCCN(C(=O)[C@H](Cc1c[nH]c2c1cccc2)N)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H29N5O2/c1-14-18(15(2)25(3)24-14)13-26(9-10-28-4)21(27)19(22)11-16-12-23-20-8-6-5-7-17(16)20/h5-8,12,19,23H,9-11,13,22H2,1-4H3/t19-/m0/s1
• InChIKey: FROQUDLSCUDMOA-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(1H-indol-3-yl)-N-(2-methoxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: (2S)-2-amino-3-(1H-indol-3-yl)-N-(2-methoxyethyl)-N-[(trimethylpyrazol-4-yl)methyl]propanamide
• 别名: (2S)-2-amino-3-(1H-indol-3-yl)-N-(2-methoxyethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propanamide

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): -1.1008898
• LogD (pH = 7.4): 0.59553784
• Log P: 1.2530757
• 摩尔折射率: 122.1191 cm^3
• 极化性: 43.53324 Å^3
• 极化表面积: 89.17 Å^2
• 可自由旋转的化学键: 8
• 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: -2.99
• 极化表面积: 89.17 Å^2
• 可自由旋转的化学键: 8