(2S,4S)-4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido]-N-ethyl-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 397321
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1(nc(cc1C)C)CC(=O)N[C@H]1C[C@H](N(C1)CC=C(C)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC=C(C)C)NC(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H31N5O2/c1-6-20-19(26)17-10-16(11-23(17)8-7-13(2)3)21-18(25)12-24-15(5)9-14(4)22-24/h7,9,16-17H,6,8,10-12H2,1-5H3,(H,20,26)(H,21,25)/t16-,17-/m0/s1
• InChIKey: PVDHGVBGONEKPP-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido]-N-ethyl-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[2-(3,5-dimethylpyrazol-1-yl)acetamido]-N-ethyl-1-(3-methylbut-2-en-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-{[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]amino}-N-ethyl-1-(3-methylbut-2-en-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.011229
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.90115625
• LogD (pH = 7.4): 0.32133526
• Log P: 0.4183276
• 摩尔折射率: 114.5074 cm^3
• 极化性: 39.421524 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.85
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7