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

• ChemBase编号: 664010
• 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)Cc1ncccc1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H27N5O/c26-20(16-5-1-2-6-16)23-19-8-12-22-25(19)18-9-13-24(14-10-18)15-17-7-3-4-11-21-17/h3-4,7-8,11-12,16,18H,1-2,5-6,9-10,13-15H2,(H,23,26)
• InChIKey: VRUGUNYRPLQVRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19184601
• LogD (pH = 7.4): 1.7478603
• Log P: 2.0121195
• 摩尔折射率: 113.0635 cm^3
• 极化性: 39.11474 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: -4.58
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5