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

• ChemBase编号: 459773
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)Nc1cc2c(OC(C2)C)cc1)C
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)NC(=O)N(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C18H22N4O2/c1-11-8-12-9-13(6-7-17(12)24-11)19-18(23)22(2)10-16-14-4-3-5-15(14)20-21-16/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: JZFSGIRZPVGCFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.969316
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.505352
• LogD (pH = 7.4): 2.5054617
• Log P: 2.5054634
• 摩尔折射率: 94.2732 cm^3
• 极化性: 34.62576 Å^3
• 极化表面积: 70.25 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: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.54
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3