N-[2-(azepan-1-yl)-2-phenylethyl]-4-chloro-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 725360
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1(c(cn(n1)C)Cl)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: Cn1cc(c(n1)C(=O)NCC(c1ccccc1)N1CCCCCC1)Cl
• InChI: InChI=1S/C19H25ClN4O/c1-23-14-16(20)18(22-23)19(25)21-13-17(15-9-5-4-6-10-15)24-11-7-2-3-8-12-24/h4-6,9-10,14,17H,2-3,7-8,11-13H2,1H3,(H,21,25)
• InChIKey: AALDDGASTYHFQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)-2-phenylethyl]-4-chloro-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)-2-phenylethyl]-4-chloro-1-methylpyrazole-3-carboxamide
• 别名: N-(2-azepan-1-yl-2-phenylethyl)-4-chloro-1-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.371283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6745766
• LogD (pH = 7.4): 2.4229336
• Log P: 3.5631368
• 摩尔折射率: 112.4142 cm^3
• 极化性: 38.77383 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.46
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5