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

• ChemBase编号: 850969
• 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(NC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CC1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H25N5O/c25-19(16-2-5-18(20-14-16)22-17-3-4-17)23-11-6-15(7-12-23)8-13-24-10-1-9-21-24/h1-2,5,9-10,14-15,17H,3-4,6-8,11-13H2,(H,20,22)
• InChIKey: IWWNKPRVSUDJCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5309231
• LogD (pH = 7.4): 1.6495631
• Log P: 1.6513243
• 摩尔折射率: 110.4118 cm^3
• 极化性: 36.687157 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.8
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6