N-[(3R,4S)-4-(propan-2-yl)-1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 592109
• 分子式: C13H23N5O3S
• 平均质量: 329.41842
• 单一同位素质量: 329.15216062
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C(=O)CCn2cnnc2)C1)C(C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)CCn1cnnc1)C
• InChI: InChI=1S/C13H23N5O3S/c1-10(2)11-6-18(7-12(11)16-22(3,20)21)13(19)4-5-17-8-14-15-9-17/h8-12,16H,4-7H2,1-3H3/t11-,12+/m1/s1
• InChIKey: YTMHDLUFYFYSEE-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-(propan-2-yl)-1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[3-(1,2,4-triazol-4-yl)propanoyl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.402516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8508599
• LogD (pH = 7.4): -1.8509653
• Log P: -1.8505795
• 摩尔折射率: 83.6525 cm^3
• 极化性: 32.420673 Å^3
• 极化表面积: 97.19 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: 5
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.28
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 5