3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]urea

• ChemBase编号: 517872
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)NC(c1n(ccn1)C)C(C)C
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)NC(c1nccn1C)C(C)C
• InChI: InChI=1S/C16H24N6O/c1-10(2)14(15-17-7-8-21(15)3)19-16(23)18-13-9-12(11-5-6-11)20-22(13)4/h7-11,14H,5-6H2,1-4H3,(H2,18,19,23)
• InChIKey: LDDHQJDWAUUWLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.295311
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3819293
• LogD (pH = 7.4): 1.873656
• Log P: 1.8885093
• 摩尔折射率: 99.9224 cm^3
• 极化性: 33.343636 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.04
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5