N-[(3R,4S)-1-(carbamoylmethyl)-4-propylpyrrolidin-3-yl]-4-chloro-1,5-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 613088
• 分子式: C15H24ClN5O2
• 平均质量: 341.83636
• 单一同位素质量: 341.16185271
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N[C@@H]1[C@H](CN(C1)CC(=O)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1nn(c(c1Cl)C)C)CC(=O)N
• InChI: InChI=1S/C15H24ClN5O2/c1-4-5-10-6-21(8-12(17)22)7-11(10)18-15(23)14-13(16)9(2)20(3)19-14/h10-11H,4-8H2,1-3H3,(H2,17,22)(H,18,23)/t10-,11-/m0/s1
• InChIKey: NSLYGBJOAFGBBY-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-propylpyrrolidin-3-yl]-4-chloro-1,5-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-propylpyrrolidin-3-yl]-4-chloro-1,5-dimethylpyrazole-3-carboxamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-propyl-3-pyrrolidinyl]-4-chloro-1,5-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.588546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.58229345
• LogD (pH = 7.4): 0.5868988
• Log P: 0.6712265
• 摩尔折射率: 100.6299 cm^3
• 极化性: 34.075794 Å^3
• 极化表面积: 93.25 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: 2
• Log P: -0.03
• LOG S: -2.98
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6