N-{1-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

• ChemBase编号: 745013
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(n(ncc1)C1CCN(Cc2nocc2)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)Cc1nocc1
• InChI: InChI=1S/C18H25N5O2/c24-18(14-3-1-2-4-14)20-17-5-9-19-23(17)16-6-10-22(11-7-16)13-15-8-12-25-21-15/h5,8-9,12,14,16H,1-4,6-7,10-11,13H2,(H,20,24)
• InChIKey: DFMXMJAUEYSTBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide
• IUPAC传统名: N-{2-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-3-yl}cyclopentanecarboxamide
• 别名: N-{1-[1-(3-isoxazolylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1531777
• LogD (pH = 7.4): 1.467932
• Log P: 1.5943373
• 摩尔折射率: 106.6624 cm^3
• 极化性: 36.02212 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -3.85
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5