1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}urea

• ChemBase编号: 421910
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(c2c(nn1C)CCC2)NC(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(Nc1n(C)nc2c1CCC2)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H20N4O3/c1-21-16(12-5-4-6-13(12)20-21)19-17(22)18-9-11-10-23-14-7-2-3-8-15(14)24-11/h2-3,7-8,11H,4-6,9-10H2,1H3,(H2,18,19,22)
• InChIKey: KCWCSALKYLSLHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}urea
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-{2-methyl-4H,5H,6H-cyclopenta[c]pyrazol-3-yl}urea
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N'-(2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 13.832407
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8741021
• LogD (pH = 7.4): 1.8744551
• Log P: 1.8744597
• 摩尔折射率: 99.8251 cm^3
• 极化性: 33.497353 Å^3
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.67
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 3