N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 673912
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N[C@@H]1[C@H](CN(C1)C)OCC
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)c1[nH]nc(c1)c1ccc(s1)C)C
• InChI: InChI=1S/C16H22N4O2S/c1-4-22-14-9-20(3)8-13(14)17-16(21)12-7-11(18-19-12)15-6-5-10(2)23-15/h5-7,13-14H,4,8-9H2,1-3H3,(H,17,21)(H,18,19)/t13-,14-/m0/s1
• InChIKey: LZKUNVHILAMBLE-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(3S*,4S*)-4-ethoxy-1-methyl-3-pyrrolidinyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.001184
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.015923383
• LogD (pH = 7.4): 1.641335
• Log P: 1.8443137
• 摩尔折射率: 91.491 cm^3
• 极化性: 35.739468 Å^3
• 极化表面积: 70.25 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: 0.67
• LOG S: -2.21
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5