3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-methyl-1-[2-(pyridin-2-yl)ethyl]urea

• ChemBase编号: 571536
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(NC(=O)N(CCc2ncccc2)C)n(ncc1)CC1CC=CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)Nc1ccnn1CC1CCC=CC1
• InChI: InChI=1S/C19H25N5O/c1-23(14-11-17-9-5-6-12-20-17)19(25)22-18-10-13-21-24(18)15-16-7-3-2-4-8-16/h2-3,5-6,9-10,12-13,16H,4,7-8,11,14-15H2,1H3,(H,22,25)
• InChIKey: OFKHBBJFNLYCRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-methyl-1-[2-(pyridin-2-yl)ethyl]urea
• IUPAC传统名: 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-methyl-1-[2-(pyridin-2-yl)ethyl]urea
• 别名: N'-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-N-methyl-N-(2-pyridin-2-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.25231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3755233
• LogD (pH = 7.4): 2.4189749
• Log P: 2.4195607
• 摩尔折射率: 111.0423 cm^3
• 极化性: 37.370914 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.52
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6