N-[(3S,4R)-4-propyl-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 487934
• 分子式: C16H24N4O2S2
• 平均质量: 368.51736
• 单一同位素质量: 368.13406803
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1sc(c2n[nH]cc2)cc1)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1ccc(s1)c1cc[nH]n1
• InChI: InChI=1S/C16H24N4O2S2/c1-3-4-12-9-20(11-15(12)19-24(2,21)22)10-13-5-6-16(23-13)14-7-8-17-18-14/h5-8,12,15,19H,3-4,9-11H2,1-2H3,(H,17,18)/t12-,15-/m1/s1
• InChIKey: NUVJGUQVVFATBV-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-propyl-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-propyl-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidin-3-yl]methanesulfonamide
• 别名: N-((3S*,4R*)-4-propyl-1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-3-pyrrolidinyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.597569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6092586
• LogD (pH = 7.4): 1.1624966
• Log P: 1.9950541
• 摩尔折射率: 96.9059 cm^3
• 极化性: 39.43767 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -2.7
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6