1-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-3-{1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-yl}urea

• ChemBase编号: 750983
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(ncnn1C)C(C1CC1)NC(=O)Nc1n(ncc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1nccc1NC(=O)NC(c1ncnn1C)C1CC1
• InChI: InChI=1S/C19H23N7O2/c1-25-18(20-12-22-25)17(13-7-8-13)24-19(27)23-16-9-10-21-26(16)11-14-5-3-4-6-15(14)28-2/h3-6,9-10,12-13,17H,7-8,11H2,1-2H3,(H2,23,24,27)
• InChIKey: PSBSEFMQYPPVAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-3-{1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-[cyclopropyl(2-methyl-1,2,4-triazol-3-yl)methyl]-3-{2-[(2-methoxyphenyl)methyl]pyrazol-3-yl}urea
• 别名: N-[cyclopropyl(1-methyl-1H-1,2,4-triazol-5-yl)methyl]-N'-[1-(2-methoxybenzyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.258732
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7164522
• LogD (pH = 7.4): 1.7165513
• Log P: 1.7165532
• 摩尔折射率: 127.4313 cm^3
• 极化性: 39.14218 Å^3
• 极化表面积: 98.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.08
• 极化表面积: 98.89 Å^2
• 可自由旋转的化学键: 7