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

• ChemBase编号: 831746
• 分子式: C13H22ClN5O
• 平均质量: 299.79968
• 单一同位素质量: 299.15128803
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)[C@H]1N(C[C@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCCn1nc(c(c1C)Cl)C)C
• InChI: InChI=1S/C13H22ClN5O/c1-8-12(14)9(2)19(17-8)5-4-16-13(20)11-6-10(15)7-18(11)3/h10-11H,4-7,15H2,1-3H3,(H,16,20)/t10-,11-/m0/s1
• InChIKey: CCIVWQDFBXACCJ-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.600335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.573259
• LogD (pH = 7.4): -2.333346
• Log P: -0.38738233
• 摩尔折射率: 90.5917 cm^3
• 极化性: 30.85756 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.27
• LOG S: -2.93
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4