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

• ChemBase编号: 472275
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n(ncc1)CCCNC(=O)Nc1cc(c2[nH]cnc2)ccc1)C1CC1
• Canonical SMILES: O=C(Nc1cccc(c1)c1cnc[nH]1)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C19H22N6O/c26-19(21-8-2-10-25-18(7-9-23-25)14-5-6-14)24-16-4-1-3-15(11-16)17-12-20-13-22-17/h1,3-4,7,9,11-14H,2,5-6,8,10H2,(H,20,22)(H2,21,24,26)
• InChIKey: GBYHJRARDJMUHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-[3-(1H-imidazol-5-yl)phenyl]urea
• IUPAC传统名: 3-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1-[3-(3H-imidazol-4-yl)phenyl]urea
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-N'-[3-(1H-imidazol-5-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.242019
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.9571582
• LogD (pH = 7.4): 1.4168441
• Log P: 1.4627144
• 摩尔折射率: 112.6638 cm^3
• 极化性: 38.897617 Å^3
• 极化表面积: 87.63 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: 3
• 质子供体: 3
• Log P: 2.95
• LOG S: -4.27
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 7