1-cyclopropyl-3-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 741136
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(NC(=O)N(C2CC2)Cc2ccncc2)n(ncc1C)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cn1ncc(c1NC(=O)N(C1CC1)Cc1ccncc1)C
• InChI: InChI=1S/C22H25N5O/c1-16-4-3-5-19(12-16)15-27-21(17(2)13-24-27)25-22(28)26(20-6-7-20)14-18-8-10-23-11-9-18/h3-5,8-13,20H,6-7,14-15H2,1-2H3,(H,25,28)
• InChIKey: YBUFZJXTIRVLHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 1-cyclopropyl-3-{4-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-1-(pyridin-4-ylmethyl)urea
• 别名: N-cyclopropyl-N'-[4-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-N-(pyridin-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.717129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4559567
• LogD (pH = 7.4): 3.5639749
• Log P: 3.565595
• 摩尔折射率: 121.9097 cm^3
• 极化性: 41.523125 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: 2.76
• LOG S: -3.0
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6