(2S,4S)-4-amino-N-methyl-1-{3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 778494
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c12c(cc(s2)C(=O)N2[C@H](C(=O)NC)C[C@@H](C2)N)c(nn1c1ccccc1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc2c(s1)n(nc2C)c1ccccc1)N
• InChI: InChI=1S/C19H21N5O2S/c1-11-14-9-16(18(26)23-10-12(20)8-15(23)17(25)21-2)27-19(14)24(22-11)13-6-4-3-5-7-13/h3-7,9,12,15H,8,10,20H2,1-2H3,(H,21,25)/t12-,15-/m0/s1
• InChIKey: JTBZMSNBIAMRTB-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-{3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-{3-methyl-1-phenylthieno[2,3-c]pyrazole-5-carbonyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-methyl-1-[(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.024103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9062785
• LogD (pH = 7.4): -0.704184
• Log P: 1.0333807
• 摩尔折射率: 103.0903 cm^3
• 极化性: 40.58191 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.15
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 3