3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)urea

• ChemBase编号: 431078
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(n(ncc1)CC1CC=CCC1)NC(=O)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(Nc1ccnn1CC1CCC=CC1)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C21H26N4O3/c26-21(22-14-17-7-8-18-19(13-17)28-12-4-11-27-18)24-20-9-10-23-25(20)15-16-5-2-1-3-6-16/h1-2,7-10,13,16H,3-6,11-12,14-15H2,(H2,22,24,26)
• InChIKey: PJVFSBJGKMQZQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)urea
• IUPAC传统名: 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)urea
• 别名: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.31767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6680982
• LogD (pH = 7.4): 2.6681635
• Log P: 2.6681647
• 摩尔折射率: 119.9481 cm^3
• 极化性: 40.745144 Å^3
• 极化表面积: 77.41 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: 3.77
• LOG S: -5.21
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 5