N-[(3S)-1-benzylpyrrolidin-3-yl]-5-cyclopropyl-3-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 374890
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N[C@@H]1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1c(C)n[nH]c1C1CC1)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-13-17(18(22-21-13)15-7-8-15)19(24)20-16-9-10-23(12-16)11-14-5-3-2-4-6-14/h2-6,15-16H,7-12H2,1H3,(H,20,24)(H,21,22)/t16-/m0/s1
• InChIKey: NNGAAEJECWCOTN-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-benzylpyrrolidin-3-yl]-5-cyclopropyl-3-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3S)-1-benzylpyrrolidin-3-yl]-3-cyclopropyl-5-methyl-2H-pyrazole-4-carboxamide
• 别名: N-[(3S)-1-benzylpyrrolidin-3-yl]-5-cyclopropyl-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.975306
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.67370635
• LogD (pH = 7.4): 1.091146
• Log P: 1.7977664
• 摩尔折射率: 95.8534 cm^3
• 极化性: 36.049244 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.56
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5