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

• ChemBase编号: 848098
• 分子式: C12H20ClN5O
• 平均质量: 285.7731
• 单一同位素质量: 285.13563797
• SMILES: c1(c(n(nc1C)C)Cl)CN1[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1c(C)nn(c1Cl)C)N
• InChI: InChI=1S/C12H20ClN5O/c1-7-9(11(13)17(3)16-7)6-18-5-8(14)4-10(18)12(19)15-2/h8,10H,4-6,14H2,1-3H3,(H,15,19)/t8-,10+/m1/s1
• InChIKey: GEQZWGGTSXSKFN-SCZZXKLOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.66405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.934489
• LogD (pH = 7.4): -2.8860419
• Log P: -0.9491808
• 摩尔折射率: 85.9667 cm^3
• 极化性: 29.027618 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.42
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 3