N-{1-[(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-1H-pyrazol-5-yl}pyridine-4-carboxamide

• ChemBase编号: 649062
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(n(ncc1)CC1=CCCN(C1)CCC)NC(=O)c1ccncc1
• Canonical SMILES: CCCN1CCC=C(C1)Cn1nccc1NC(=O)c1ccncc1
• InChI: InChI=1S/C18H23N5O/c1-2-11-22-12-3-4-15(13-22)14-23-17(7-10-20-23)21-18(24)16-5-8-19-9-6-16/h4-10H,2-3,11-14H2,1H3,(H,21,24)
• InChIKey: OXKXVFBAONPTOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-1H-pyrazol-5-yl}pyridine-4-carboxamide
• IUPAC传统名: N-{2-[(1-propyl-5,6-dihydro-2H-pyridin-3-yl)methyl]pyrazol-3-yl}pyridine-4-carboxamide
• 别名: N-{1-[(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-1H-pyrazol-5-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.224057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6801631
• LogD (pH = 7.4): -0.12610799
• Log P: 1.5596282
• 摩尔折射率: 107.752 cm^3
• 极化性: 35.978436 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6