3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

• ChemBase编号: 710439
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(n(ncc1)CCCNC(=O)Nc1cc2c(C(=O)CC2)cc1)C1CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)CCC2=O)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C19H22N4O2/c24-18-7-4-14-12-15(5-6-16(14)18)22-19(25)20-9-1-11-23-17(8-10-21-23)13-2-3-13/h5-6,8,10,12-13H,1-4,7,9,11H2,(H2,20,22,25)
• InChIKey: VXUBVHQENDCDMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea
• IUPAC传统名: 3-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1-(1-oxo-2,3-dihydroinden-5-yl)urea
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-N'-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.969516
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8769805
• LogD (pH = 7.4): 1.8772634
• Log P: 1.8772682
• 摩尔折射率: 108.363 cm^3
• 极化性: 35.997005 Å^3
• 极化表面积: 76.02 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: 2.95
• LOG S: -4.19
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6