N-[2-(azepan-1-yl)-2-phenylethyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 355197
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1n(cc(c1)CCC(=O)NCC(N1CCCCCC1)c1ccccc1)C
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C21H30N4O/c1-24-17-18(15-23-24)11-12-21(26)22-16-20(19-9-5-4-6-10-19)25-13-7-2-3-8-14-25/h4-6,9-10,15,17,20H,2-3,7-8,11-14,16H2,1H3,(H,22,26)
• InChIKey: NKCPJLCINJOGSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)-2-phenylethyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[2-(azepan-1-yl)-2-phenylethyl]-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-(2-azepan-1-yl-2-phenylethyl)-3-(1-methyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• LogD (pH = 5.5): -0.1771428
• LogD (pH = 7.4): 1.438998
• Log P: 2.9979758
• 摩尔折射率: 116.6338 cm^3
• 极化性: 40.756477 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.826241
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 2.26
• LOG S: -3.71
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1