1-[3-(azepane-1-carbonyl)phenyl]-3-[1-(1-methyl-1H-pyrazol-5-yl)propyl]urea

• ChemBase编号: 492114
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1cc(C(=O)N2CCCCCC2)ccc1)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)Nc1cccc(c1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H29N5O2/c1-3-18(19-11-12-22-25(19)2)24-21(28)23-17-10-8-9-16(15-17)20(27)26-13-6-4-5-7-14-26/h8-12,15,18H,3-7,13-14H2,1-2H3,(H2,23,24,28)
• InChIKey: HYAHBAWPXJOJJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(azepane-1-carbonyl)phenyl]-3-[1-(1-methyl-1H-pyrazol-5-yl)propyl]urea
• IUPAC传统名: 1-[3-(azepane-1-carbonyl)phenyl]-3-[1-(2-methylpyrazol-3-yl)propyl]urea
• 别名: N-[3-(azepan-1-ylcarbonyl)phenyl]-N'-[1-(1-methyl-1H-pyrazol-5-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.15805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7053432
• LogD (pH = 7.4): 2.7054436
• Log P: 2.7054458
• 摩尔折射率: 122.4455 cm^3
• 极化性: 41.345467 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.85
• LOG S: -3.58
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5