N-{1-[1-(cyclobutylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase编号: 533277
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CCC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)CC1CCC1
• InChI: InChI=1S/C17H26N4O/c22-17(14-4-5-14)19-16-6-9-18-21(16)15-7-10-20(11-8-15)12-13-2-1-3-13/h6,9,13-15H,1-5,7-8,10-12H2,(H,19,22)
• InChIKey: WZMSDSULGKZVNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(cyclobutylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC传统名: N-{2-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• 别名: N-{1-[1-(cyclobutylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6548526
• LogD (pH = 7.4): -0.47528255
• Log P: 1.7598555
• 摩尔折射率: 98.471 cm^3
• 极化性: 33.377323 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.23
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5