N-[(1-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]cyclopropanecarboxamide

• ChemBase编号: 715297
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CC(CNC(=O)C2CC2)CC1
• Canonical SMILES: O=C(C1CC1)NCC1CCN(C1)Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C20H26N4O/c1-15-3-6-19(24-9-2-8-22-24)18(11-15)14-23-10-7-16(13-23)12-21-20(25)17-4-5-17/h2-3,6,8-9,11,16-17H,4-5,7,10,12-14H2,1H3,(H,21,25)
• InChIKey: OVSWFPHBZQAXNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.707862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.89005965
• LogD (pH = 7.4): 0.6245239
• Log P: 2.3812919
• 摩尔折射率: 100.3466 cm^3
• 极化性: 38.866707 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: 1.54
• LOG S: -2.98
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6