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

• ChemBase编号: 439353
• 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)CCn2nc(cc2)C)cccn1
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C20H29N5O/c1-17-9-14-25(23-17)15-10-19(26)22-16-18-8-7-11-21-20(18)24-12-5-3-2-4-6-13-24/h7-9,11,14H,2-6,10,12-13,15-16H2,1H3,(H,22,26)
• InChIKey: ABRJCBUWUOJICF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.5885851
• Log P: 2.6130111
• 摩尔折射率: 115.5976 cm^3
• 极化性: 39.464893 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
• Acid pKa: 15.443899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9139513

Provided by Chembridge

• Log P: 3.22
• LOG S: -5.07
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1