N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 464026
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(N2CCCCCCC2)c(CNC(=O)CCc2cn(nc2)C)cccn1
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C20H29N5O/c1-24-16-17(14-23-24)9-10-19(26)22-15-18-8-7-11-21-20(18)25-12-5-3-2-4-6-13-25/h7-8,11,14,16H,2-6,9-10,12-13,15H2,1H3,(H,22,26)
• InChIKey: VUUBUFMDSYEXSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-{[2-(1-azocanyl)-3-pyridinyl]methyl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.451854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1508737
• LogD (pH = 7.4): 2.8245482
• Log P: 2.8489618
• 摩尔折射率: 116.1307 cm^3
• 极化性: 39.463097 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: 2.46
• LOG S: -5.03
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6