1-methyl-3-(propan-2-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 381430
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H26N6O/c1-13(2)15-10-16(23(3)22-15)17(25)21-11-14-6-4-9-24(12-14)18-19-7-5-8-20-18/h5,7-8,10,13-14H,4,6,9,11-12H2,1-3H3,(H,21,25)
• InChIKey: FCFOIWHSYRYVMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(propan-2-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.429548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9433622
• LogD (pH = 7.4): 1.9456459
• Log P: 1.9456751
• 摩尔折射率: 109.886 cm^3
• 极化性: 36.461815 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.0
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5