1-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea

• ChemBase编号: 725144
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(n(ncc1)Cc1occc1)NC(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccco1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C17H21N7O2/c25-17(18-11-16-22-21-15-6-2-1-3-9-23(15)16)20-14-7-8-19-24(14)12-13-5-4-10-26-13/h4-5,7-8,10H,1-3,6,9,11-12H2,(H2,18,20,25)
• InChIKey: WRLCUWSEJOXUIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(furan-2-ylmethyl)-1H-pyrazol-5-yl]-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea
• IUPAC传统名: 1-[2-(furan-2-ylmethyl)pyrazol-3-yl]-3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}urea
• 别名: N-[1-(2-furylmethyl)-1H-pyrazol-5-yl]-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

理论计算性质

JChem

• LogD (pH = 7.4): 0.5845504
• Log P: 0.5845565
• 摩尔折射率: 108.1999 cm^3
• 极化性: 35.30463 Å^3
• 极化表面积: 102.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.260947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5841157

Provided by Chembridge

• Log P: 1.07
• LOG S: -2.71
• 极化表面积: 102.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2