N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 549566
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)NCC1CN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(C1)CNC(=O)c1[nH]nc(c1)c1cscc1)C
• InChI: InChI=1S/C16H22N4OS/c1-11(2)20-5-3-12(9-20)8-17-16(21)15-7-14(18-19-15)13-4-6-22-10-13/h4,6-7,10-12H,3,5,8-9H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: LGNWCCLPLXJSSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-5-(thiophen-3-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-3-(3-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.010396
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4576058
• LogD (pH = 7.4): -0.23087093
• Log P: 1.0404003
• 摩尔折射率: 90.2047 cm^3
• 极化性: 35.113815 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.66
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5