(2S,4S)-4-amino-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 557811
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)[C@H]1N(C[C@H](C1)N)C
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)[C@@H]1C[C@@H](CN1C)N)C
• InChI: InChI=1S/C15H27N5O/c1-5-6-20-11(3)13(10(2)18-20)8-17-15(21)14-7-12(16)9-19(14)4/h12,14H,5-9,16H2,1-4H3,(H,17,21)/t12-,14-/m0/s1
• InChIKey: IILCXPBPSLGBLW-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.407107
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.339112
• LogD (pH = 7.4): -2.1334655
• Log P: -0.1893444
• 摩尔折射率: 95.5831 cm^3
• 极化性: 32.525444 Å^3
• 极化表面积: 76.18 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: 4
• 质子供体: 2
• Log P: -0.08
• LOG S: -2.58
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5