1-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 420913
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(cn(nc1)C)CN1CC(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnn(c1)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H24N6O/c1-24-13-16(12-22-24)14-25-9-3-5-17(15-25)20(27)23-18-6-2-7-19(11-18)26-10-4-8-21-26/h2,4,6-8,10-13,17H,3,5,9,14-15H2,1H3,(H,23,27)
• InChIKey: VCSDZDCWRBAFOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.75722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6638825
• LogD (pH = 7.4): 1.1050789
• Log P: 2.0916412
• 摩尔折射率: 118.371 cm^3
• 极化性: 40.450233 Å^3
• 极化表面积: 67.98 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: 6
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.35
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5