2-[methyl(pyridin-3-ylmethyl)amino]-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 598432
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)CN(Cc1cnccc1)C
• Canonical SMILES: CCC(n1ncc(c1NC(=O)CN(Cc1cccnc1)C)C)CC
• InChI: InChI=1S/C18H27N5O/c1-5-16(6-2)23-18(14(3)10-20-23)21-17(24)13-22(4)12-15-8-7-9-19-11-15/h7-11,16H,5-6,12-13H2,1-4H3,(H,21,24)
• InChIKey: BKJHVAILDGEXTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-3-ylmethyl)amino]-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[methyl(pyridin-3-ylmethyl)amino]-N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]acetamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-2-[methyl(pyridin-3-ylmethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 13.694516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3144232
• LogD (pH = 7.4): 2.3925674
• Log P: 2.4582555
• 摩尔折射率: 108.219 cm^3
• 极化性: 36.810295 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -1.64
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8