methyl N-{[(2S,4S)-4-fluoro-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl]methyl}carbamate

• ChemBase编号: 528711
• 分子式: C16H19FN4O3S
• 平均质量: 366.4104632
• 单一同位素质量: 366.11618971
• SMILES: c1(C(=O)N2[C@@H](C[C@@H](C2)F)CNC(=O)OC)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: COC(=O)NC[C@@H]1C[C@@H](CN1C(=O)c1[nH]nc(c1)c1ccc(s1)C)F
• InChI: InChI=1S/C16H19FN4O3S/c1-9-3-4-14(25-9)12-6-13(20-19-12)15(22)21-8-10(17)5-11(21)7-18-16(23)24-2/h3-4,6,10-11H,5,7-8H2,1-2H3,(H,18,23)(H,19,20)/t10-,11-/m0/s1
• InChIKey: ZXBPYSJOEQOBEA-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{[(2S,4S)-4-fluoro-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl]methyl}carbamate
• IUPAC传统名: methyl N-{[(2S,4S)-4-fluoro-1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-2-yl]methyl}carbamate
• 别名: methyl [((2S,4S)-4-fluoro-1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}pyrrolidin-2-yl)methyl]carbamate

理论计算性质

JChem

• Acid pKa: 8.957443
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8014683
• LogD (pH = 7.4): 1.7900461
• Log P: 1.8016205
• 摩尔折射率: 91.0593 cm^3
• 极化性: 35.22495 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.19
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5