3-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-1-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]urea

• ChemBase编号: 345659
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n(ncc1)CC1CC1)NC(=O)NC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1CC1CC1)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C21H26N6O/c1-16-22-12-14-26(16)13-10-19(18-5-3-2-4-6-18)24-21(28)25-20-9-11-23-27(20)15-17-7-8-17/h2-6,9,11-12,14,17,19H,7-8,10,13,15H2,1H3,(H2,24,25,28)
• InChIKey: CSUGILKHQMNBON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-1-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]urea
• IUPAC传统名: 3-[2-(cyclopropylmethyl)pyrazol-3-yl]-1-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]urea
• 别名: N-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-N'-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]urea

理论计算性质

JChem

• Acid pKa: 13.303738
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2600808
• LogD (pH = 7.4): 2.0280933
• Log P: 2.2730067
• 摩尔折射率: 120.1225 cm^3
• 极化性: 41.158722 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.15
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 8