N,N-dimethyl-4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine-1-carboxamide

• ChemBase编号: 491647
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: C(=O)(N1CCN(Cc2cc(Cn3nccc3)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cccc(c1)Cn1cccn1)N(C)C
• InChI: InChI=1S/C18H25N5O/c1-20(2)18(24)22-11-9-21(10-12-22)14-16-5-3-6-17(13-16)15-23-8-4-7-19-23/h3-8,13H,9-12,14-15H2,1-2H3
• InChIKey: YVMQQIOFNULNIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}piperazine-1-carboxamide
• 别名: N,N-dimethyl-4-[3-(1H-pyrazol-1-ylmethyl)benzyl]piperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.07569845
• LogD (pH = 7.4): 1.1549622
• Log P: 1.2547963
• 摩尔折射率: 106.9081 cm^3
• 极化性: 36.359455 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.6
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4