N-({1-[(1-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)propanamide

• ChemBase编号: 495518
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(c(ccn1)CN1CC(CNC(=O)CC)CC1)c1ccccc1
• Canonical SMILES: CCC(=O)NCC1CCN(C1)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-2-18(23)19-12-15-9-11-21(13-15)14-17-8-10-20-22(17)16-6-4-3-5-7-16/h3-8,10,15H,2,9,11-14H2,1H3,(H,19,23)
• InChIKey: MDAKDFKBCFGBMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)propanamide
• IUPAC传统名: N-({1-[(2-phenylpyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)propanamide
• 别名: N-({1-[(1-phenyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.711391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.86848027
• LogD (pH = 7.4): 0.9043644
• Log P: 1.7086112
• 摩尔折射率: 92.4106 cm^3
• 极化性: 35.991932 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: 1.24
• LOG S: -2.54
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6