1-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-3-[1-(propan-2-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 665755
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(n(ncc1)C(C)C)NC(=O)NCC(N1CCOCC1)c1ccncc1
• Canonical SMILES: O=C(Nc1ccnn1C(C)C)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C18H26N6O2/c1-14(2)24-17(5-8-21-24)22-18(25)20-13-16(15-3-6-19-7-4-15)23-9-11-26-12-10-23/h3-8,14,16H,9-13H2,1-2H3,(H2,20,22,25)
• InChIKey: KWJPQZVFZFDWOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-3-[1-(propan-2-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 3-(2-isopropylpyrazol-3-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]urea
• 别名: N-(1-isopropyl-1H-pyrazol-5-yl)-N'-(2-morpholin-4-yl-2-pyridin-4-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.311247
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34339824
• LogD (pH = 7.4): 0.749692
• Log P: 0.7583326
• 摩尔折射率: 111.038 cm^3
• 极化性: 38.004353 Å^3
• 极化表面积: 84.31 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: 2
• Log P: 0.47
• LOG S: -0.92
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6