N-[(3R,4S)-1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 853042
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)Cc1cn(nc1)CC=C)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)Cc1cnn(c1)CC=C
• InChI: InChI=1S/C15H26N4O2S/c1-4-6-14-11-18(12-15(14)17-22(3,20)21)9-13-8-16-19(10-13)7-5-2/h5,8,10,14-15,17H,2,4,6-7,9,11-12H2,1,3H3/t14-,15-/m0/s1
• InChIKey: IWJOQXLKPGJDBT-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-1-[(1-allyl-1H-pyrazol-4-yl)methyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.586672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0605075
• LogD (pH = 7.4): 0.5654154
• Log P: 0.9073168
• 摩尔折射率: 99.8464 cm^3
• 极化性: 35.105724 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.07
• LOG S: -1.49
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7