3-({4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridin-2-amine

• ChemBase编号: 768945
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(Cc2c(nccc2)N)CC1
• Canonical SMILES: Nc1ncccc1CN1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C17H25N5/c1-12(2)15-10-16(21-20-15)13-5-8-22(9-6-13)11-14-4-3-7-19-17(14)18/h3-4,7,10,12-13H,5-6,8-9,11H2,1-2H3,(H2,18,19)(H,20,21)
• InChIKey: NVYRJWRWSYWITM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridin-2-amine
• IUPAC传统名: 3-{[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}pyridin-2-amine
• 别名: 3-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 15.0339365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4808961
• LogD (pH = 7.4): 1.3348237
• Log P: 2.2548146
• 摩尔折射率: 91.6781 cm^3
• 极化性: 34.182632 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -1.8
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4