N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 401558
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1([nH]nc(c1)C)C(=O)NCc1c(N(C2CCCCC2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1[nH]nc(c1)C)C1CCCCC1
• InChI: InChI=1S/C18H25N5O/c1-13-11-16(22-21-13)18(24)20-12-14-7-6-10-19-17(14)23(2)15-8-4-3-5-9-15/h6-7,10-11,15H,3-5,8-9,12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: HECXTMWKXRVVGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-5-methyl-2H-pyrazole-3-carboxamide
• 别名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.872074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7135355
• LogD (pH = 7.4): 2.3858504
• Log P: 2.41169
• 摩尔折射率: 96.4015 cm^3
• 极化性: 35.57623 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.49
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5