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

• ChemBase编号: 372711
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(C[C@@H](NC(=O)C)[C@@H](C1)CCC)Cc1ccc(Cn2nccc2)cc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C20H28N4O/c1-3-5-19-14-23(15-20(19)22-16(2)25)12-17-6-8-18(9-7-17)13-24-11-4-10-21-24/h4,6-11,19-20H,3,5,12-15H2,1-2H3,(H,22,25)/t19-,20-/m1/s1
• InChIKey: JOYRVEROHASORY-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.896106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6458781
• LogD (pH = 7.4): 1.0480086
• Log P: 2.4055014
• 摩尔折射率: 111.6953 cm^3
• 极化性: 38.91173 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.19
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7