N-[1-(1-{[(pyrazin-2-yl)carbamoyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

• ChemBase编号: 396699
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(n(ncc1)C1CCN(CC(=O)Nc2nccnc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(Nc1cnccn1)CN1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C18H23N7O2/c26-17(22-15-11-19-7-8-20-15)12-24-9-4-14(5-10-24)25-16(3-6-21-25)23-18(27)13-1-2-13/h3,6-8,11,13-14H,1-2,4-5,9-10,12H2,(H,23,27)(H,20,22,26)
• InChIKey: OJTMKOMFNIAGCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[(pyrazin-2-yl)carbamoyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[2-(1-{[(pyrazin-2-yl)carbamoyl]methyl}piperidin-4-yl)pyrazol-3-yl]cyclopropanecarboxamide
• 别名: N-(1-{1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.331279
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3740987
• LogD (pH = 7.4): -0.43848294
• Log P: -0.39389253
• 摩尔折射率: 112.2896 cm^3
• 极化性: 37.63592 Å^3
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.7
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 6