N-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

• ChemBase编号: 669046
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccncc1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H27N5O/c26-20(17-3-1-2-4-17)23-19-7-12-22-25(19)18-8-13-24(14-9-18)15-16-5-10-21-11-6-16/h5-7,10-12,17-18H,1-4,8-9,13-15H2,(H,23,26)
• InChIKey: VJKYRGAVVYQFRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.69018745
• LogD (pH = 7.4): 1.085914
• Log P: 1.9306476
• 摩尔折射率: 113.5857 cm^3
• 极化性: 39.113644 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -4.32
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5