N-[(1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 761573
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(nccc1)Cc1ccc(CN2CC(CNC(=O)C)CC2)cc1
• Canonical SMILES: CC(=O)NCC1CCN(C1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C18H24N4O/c1-15(23)19-11-18-7-10-21(13-18)12-16-3-5-17(6-4-16)14-22-9-2-8-20-22/h2-6,8-9,18H,7,10-14H2,1H3,(H,19,23)
• InChIKey: UDBOJCWSEHFPJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide
• 别名: N-({1-[4-(1H-pyrazol-1-ylmethyl)benzyl]pyrrolidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.990459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0356524
• LogD (pH = 7.4): -0.4323557
• Log P: 1.1545889
• 摩尔折射率: 103.0605 cm^3
• 极化性: 35.22511 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: 0.38
• LOG S: -1.8
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6