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

• ChemBase编号: 447922
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(C(=O)c2cc(ncc2)N)CC1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C17H23N5O/c1-11(2)14-10-15(21-20-14)12-4-7-22(8-5-12)17(23)13-3-6-19-16(18)9-13/h3,6,9-12H,4-5,7-8H2,1-2H3,(H2,18,19)(H,20,21)
• InChIKey: KJHQTMIQASQHDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.736057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4889767
• LogD (pH = 7.4): 1.6096176
• Log P: 1.6114103
• 摩尔折射率: 92.0072 cm^3
• 极化性: 33.73262 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.65
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3