N-[1-(1-cyclopentylpiperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide

• ChemBase编号: 525467
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(n(ncc1)C1CCN(CC1)C1CCCC1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H25N5O/c25-19(15-4-3-10-20-14-15)22-18-7-11-21-24(18)17-8-12-23(13-9-17)16-5-1-2-6-16/h3-4,7,10-11,14,16-17H,1-2,5-6,8-9,12-13H2,(H,22,25)
• InChIKey: IASXCRAFBOPJAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopentylpiperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(1-cyclopentylpiperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide
• 别名: N-[1-(1-cyclopentyl-4-piperidinyl)-1H-pyrazol-5-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.002545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6785587
• LogD (pH = 7.4): -0.52173054
• Log P: 1.7461172
• 摩尔折射率: 109.4556 cm^3
• 极化性: 37.253674 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -4.16
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4