1-(furan-2-ylmethyl)-1-[2-(morpholin-4-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 409532
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(c(n(nc1C)C)C)NC(=O)N(Cc1occc1)CCN1CCOCC1
• Canonical SMILES: O=C(N(Cc1ccco1)CCN1CCOCC1)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H27N5O3/c1-14-17(15(2)21(3)20-14)19-18(24)23(13-16-5-4-10-26-16)7-6-22-8-11-25-12-9-22/h4-5,10H,6-9,11-13H2,1-3H3,(H,19,24)
• InChIKey: RDSQPTIOPDQHKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-1-[2-(morpholin-4-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-(furan-2-ylmethyl)-1-[2-(morpholin-4-yl)ethyl]-3-(trimethylpyrazol-4-yl)urea
• 别名: N-(2-furylmethyl)-N-(2-morpholin-4-ylethyl)-N'-(1,3,5-trimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.281035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16606106
• LogD (pH = 7.4): 0.65661734
• Log P: 0.66841817
• 摩尔折射率: 112.1328 cm^3
• 极化性: 37.476704 Å^3
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.42
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 6