1-(2-methylphenyl)-4-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,4-diazepane

• ChemBase编号: 862072
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: CC(c1n[nH]c(c1)C(=O)N1CCCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C19H26N4O/c1-14(2)16-13-17(21-20-16)19(24)23-10-6-9-22(11-12-23)18-8-5-4-7-15(18)3/h4-5,7-8,13-14H,6,9-12H2,1-3H3,(H,20,21)
• InChIKey: ATKOOSLQVHAOQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-(5-isopropyl-2H-pyrazole-3-carbonyl)-4-(2-methylphenyl)-1,4-diazepane
• 别名: 1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-(2-methylphenyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 9.72165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.055132
• LogD (pH = 7.4): 3.178072
• Log P: 3.1819365
• 摩尔折射率: 98.7428 cm^3
• 极化性: 36.397408 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.11
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3