4-(3-methoxypropyl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 610506
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: C(=O)(N1CCN(CC1)CCCOC)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: COCCCN1CCN(CC1)C(=O)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C18H25N5O2/c1-25-14-2-9-22-10-12-23(13-11-22)18(24)20-16-5-3-15(4-6-16)17-7-8-19-21-17/h3-8H,2,9-14H2,1H3,(H,19,21)(H,20,24)
• InChIKey: DXZDIBUQKAFPGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methoxypropyl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(3-methoxypropyl)-N-[4-(2H-pyrazol-3-yl)phenyl]piperazine-1-carboxamide
• 别名: 4-(3-methoxypropyl)-N-[4-(1H-pyrazol-5-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.065098
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.86939347
• LogD (pH = 7.4): 0.7390856
• Log P: 1.056277
• 摩尔折射率: 100.0512 cm^3
• 极化性: 38.46942 Å^3
• 极化表面积: 73.49 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: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.85
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 6