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

• ChemBase编号: 761106
• 分子式: C14H25N5O3S
• 平均质量: 343.445
• 单一同位素质量: 343.16781069
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)C(=O)CCCn1ncnc1)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)CCCn1ncnc1)C
• InChI: InChI=1S/C14H25N5O3S/c1-11(2)12-7-18(8-13(12)17-23(3,21)22)14(20)5-4-6-19-10-15-9-16-19/h9-13,17H,4-8H2,1-3H3/t12-,13+/m0/s1
• InChIKey: CLYNUIPNNHQQNT-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.402524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9655823
• LogD (pH = 7.4): -0.9657176
• Log P: -0.9653322
• 摩尔折射率: 98.4173 cm^3
• 极化性: 34.239197 Å^3
• 极化表面积: 97.19 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: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.57
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 6