(2S,4S)-4-(4-{[1-(3-cyanophenyl)-N-methylformamido]methyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 835349
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1n(cc(n1)CN(C(=O)c1cc(C#N)ccc1)C)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CN(C(=O)c1cccc(c1)C#N)C
• InChI: InChI=1S/C18H21N7O2/c1-20-17(26)16-7-15(9-21-16)25-11-14(22-23-25)10-24(2)18(27)13-5-3-4-12(6-13)8-19/h3-6,11,15-16,21H,7,9-10H2,1-2H3,(H,20,26)/t15-,16-/m0/s1
• InChIKey: WHRZFPZITUYJFI-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(4-{[1-(3-cyanophenyl)-N-methylformamido]methyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(4-{[1-(3-cyanophenyl)-N-methylformamido]methyl}-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-(4-{[(3-cyanobenzoyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.010474
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4111075
• LogD (pH = 7.4): -2.0182076
• Log P: -0.32926485
• 摩尔折射率: 109.842 cm^3
• 极化性: 37.3 Å^3
• 极化表面积: 115.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.36
• LOG S: -1.44
• 极化表面积: 115.94 Å^2
• 可自由旋转的化学键: 5