5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]-N-[2-(1H-pyrazol-4-yl)ethyl]pyridin-2-amine

• ChemBase编号: 790998
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(NCCc2c[nH]nc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCCc1c[nH]nc1)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C20H25N7O/c28-20(26-10-5-16(6-11-26)15-27-9-1-7-25-27)18-2-3-19(22-14-18)21-8-4-17-12-23-24-13-17/h1-3,7,9,12-14,16H,4-6,8,10-11,15H2,(H,21,22)(H,23,24)
• InChIKey: OHOCABVFSVAHCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5154915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0083923
• LogD (pH = 7.4): 1.1345719
• Log P: 1.136463
• 摩尔折射率: 121.5776 cm^3
• 极化性: 40.069214 Å^3
• 极化表面积: 91.73 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: 0.78
• LOG S: -5.21
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 7