3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-3-methylurea

• ChemBase编号: 377902
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(NC(=O)N(Cc2n[nH]c3c2CCC3)C)n(ncc1)Cc1occc1
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCC2)C)Nc1ccnn1Cc1ccco1
• InChI: InChI=1S/C17H20N6O2/c1-22(11-15-13-5-2-6-14(13)20-21-15)17(24)19-16-7-8-18-23(16)10-12-4-3-9-25-12/h3-4,7-9H,2,5-6,10-11H2,1H3,(H,19,24)(H,20,21)
• InChIKey: NSMDFBCKKJSXBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1813345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5083725
• LogD (pH = 7.4): 1.508539
• Log P: 1.5085418
• 摩尔折射率: 105.2418 cm^3
• 极化性: 34.3098 Å^3
• 极化表面积: 91.98 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: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.83
• 极化表面积: 91.98 Å^2
• 可自由旋转的化学键: 5