4-acetyl-N-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 566318
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n(nc(c1)C)c1c(C)cccc1)NC(=O)N1CCN(C(=O)C)CCC1
• Canonical SMILES: Cc1cc(n(n1)c1ccccc1C)NC(=O)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C19H25N5O2/c1-14-7-4-5-8-17(14)24-18(13-15(2)21-24)20-19(26)23-10-6-9-22(11-12-23)16(3)25/h4-5,7-8,13H,6,9-12H2,1-3H3,(H,20,26)
• InChIKey: BSNSHJHKGAFGBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetyl-N-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-acetyl-N-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-1,4-diazepane-1-carboxamide
• 别名: 4-acetyl-N-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.917994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2784101
• LogD (pH = 7.4): 1.2786334
• Log P: 1.2786375
• 摩尔折射率: 101.8255 cm^3
• 极化性: 38.478764 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.57
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2