N-(1-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 692662
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2cnccc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C19H23N5O2/c25-18(12-14-2-1-8-20-13-14)23-10-6-16(7-11-23)24-17(5-9-21-24)22-19(26)15-3-4-15/h1-2,5,8-9,13,15-16H,3-4,6-7,10-12H2,(H,22,26)
• InChIKey: FNZSAFQQCHMTCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29716313
• LogD (pH = 7.4): 0.37712315
• Log P: 0.37827134
• 摩尔折射率: 108.7642 cm^3
• 极化性: 37.05614 Å^3
• 极化表面积: 80.12 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: 0.94
• LOG S: -4.73
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5