N-[(3S,4R)-4-propyl-1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 350797
• 分子式: C17H30N4O3S
• 平均质量: 370.5101
• 单一同位素质量: 370.20386184
• SMILES: n1n(c(c(c1C)CCC(=O)N1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC)C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H30N4O3S/c1-6-7-14-10-21(11-16(14)19-25(5,23)24)17(22)9-8-15-12(2)18-20(4)13(15)3/h14,16,19H,6-11H2,1-5H3/t14-,16-/m1/s1
• InChIKey: IAZOKXCLJNAONQ-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.535799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28580442
• LogD (pH = 7.4): 0.28801504
• Log P: 0.2883282
• 摩尔折射率: 109.4064 cm^3
• 极化性: 38.513813 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 1.31
• LOG S: -3.02
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6