N-(prop-2-en-1-yl)-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 764512
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cnc(NCC=C)cc1
• Canonical SMILES: C=CCNc1ccc(cn1)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H25N5O/c1-2-9-20-18-5-4-17(15-21-18)19(25)23-12-6-16(7-13-23)8-14-24-11-3-10-22-24/h2-5,10-11,15-16H,1,6-9,12-14H2,(H,20,21)
• InChIKey: ATQVPQMFDPTATQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.603725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7983174
• LogD (pH = 7.4): 1.9152771
• Log P: 1.9170095
• 摩尔折射率: 112.3633 cm^3
• 极化性: 37.170013 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.19
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7