5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-N-(1H-1,2,4-triazol-3-ylmethyl)pyridin-2-amine

• ChemBase编号: 437558
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(NCc2nc[nH]n2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc(nc1)NCc1n[nH]cn1
• InChI: InChI=1S/C19H24N8O/c28-19(15-5-6-17(20-12-15)21-13-18-22-14-23-25-18)27-10-2-1-4-16(27)7-11-26-9-3-8-24-26/h3,5-6,8-9,12,14,16H,1-2,4,7,10-11,13H2,(H,20,21)(H,22,23,25)
• InChIKey: IZVLDWIMUJIRTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.77601
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.95724565
• LogD (pH = 7.4): 1.0493679
• Log P: 1.0685297
• 摩尔折射率: 119.935 cm^3
• 极化性: 39.361286 Å^3
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.44
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 7