1-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}urea

• ChemBase编号: 644914
• 分子式: C20H23FN6O
• 平均质量: 382.4346232
• 单一同位素质量: 382.19173761
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)NC(c1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1cccc(c1)F)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C20H23FN6O/c1-13-11-23-27(12-14-4-3-5-16(21)10-14)18(13)25-20(28)24-17(15-6-7-15)19-22-8-9-26(19)2/h3-5,8-11,15,17H,6-7,12H2,1-2H3,(H2,24,25,28)
• InChIKey: MFWKHHLLFUCMGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-[cyclopropyl(1-methylimidazol-2-yl)methyl]-3-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}urea
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-N'-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.808729
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3881469
• LogD (pH = 7.4): 2.879379
• Log P: 2.8942134
• 摩尔折射率: 115.9997 cm^3
• 极化性: 38.93243 Å^3
• 极化表面积: 76.77 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: 2
• Log P: 2.36
• LOG S: -4.0
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6