N-[(3S,4R)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 769251
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1C[C@H]([C@@H](C1)NC(=O)C1CC1)c1ccc(cc1)C
• InChI: InChI=1S/C21H28N4O/c1-3-25-12-16(10-22-25)11-24-13-19(17-6-4-15(2)5-7-17)20(14-24)23-21(26)18-8-9-18/h4-7,10,12,18-20H,3,8-9,11,13-14H2,1-2H3,(H,23,26)/t19-,20+/m0/s1
• InChIKey: ALFRLESZLWJMCO-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.5830345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09561059
• LogD (pH = 7.4): 1.8612093
• Log P: 2.5757203
• 摩尔折射率: 115.1647 cm^3
• 极化性: 39.94608 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.44
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6