N-cyclohexyl-N-(pyridin-3-ylmethyl)-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 467921
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N(Cc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cccnc1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H28N4O/c1-15-16(2)22-24(17(15)3)14-20(25)23(19-9-5-4-6-10-19)13-18-8-7-11-21-12-18/h7-8,11-12,19H,4-6,9-10,13-14H2,1-3H3
• InChIKey: TVXAOYLUMYPKBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-(pyridin-3-ylmethyl)-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-cyclohexyl-N-(pyridin-3-ylmethyl)-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-cyclohexyl-N-(pyridin-3-ylmethyl)-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.595412
• LogD (pH = 7.4): 2.668885
• Log P: 2.6699228
• 摩尔折射率: 110.9139 cm^3
• 极化性: 38.16803 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 3.16
• LOG S: -3.08
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5