N-(3-ethyl-4-methyl-1H-pyrazol-5-yl)-1-(pyridin-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 496781
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(c(c(n[nH]1)CC)C)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C17H25N5/c1-3-16-13(2)17(21-20-16)19-14-7-10-22(11-8-14)12-15-6-4-5-9-18-15/h4-6,9,14H,3,7-8,10-12H2,1-2H3,(H2,19,20,21)
• InChIKey: GVUPYQQKWNAZNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-4-methyl-1H-pyrazol-5-yl)-1-(pyridin-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-(5-ethyl-4-methyl-2H-pyrazol-3-yl)-1-(pyridin-2-ylmethyl)piperidin-4-amine
• 别名: N-(3-ethyl-4-methyl-1H-pyrazol-5-yl)-1-(2-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 15.78484
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.06806221
• LogD (pH = 7.4): 1.5213581
• Log P: 1.7999051
• 摩尔折射率: 90.8367 cm^3
• 极化性: 34.180176 Å^3
• 极化表面积: 56.84 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: 2.02
• LOG S: -0.8
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5