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

• ChemBase编号: 643801
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1(nc(c(c1C)NC(=O)NCCn1nc(c(c1C)CC)C)C)C(C)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)Nc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C18H30N6O/c1-8-16-12(4)21-23(14(16)6)10-9-19-18(25)20-17-13(5)22-24(11(2)3)15(17)7/h11H,8-10H2,1-7H3,(H2,19,20,25)
• InChIKey: LUSXAKITVMZMLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]urea
• IUPAC传统名: 1-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-3-(1-isopropyl-3,5-dimethylpyrazol-4-yl)urea
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N'-(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.403224
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1485858
• LogD (pH = 7.4): 2.1516826
• Log P: 2.1517637
• 摩尔折射率: 124.6822 cm^3
• 极化性: 37.504242 Å^3
• 极化表面积: 76.77 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: 3
• 质子供体: 2
• Log P: 3.47
• LOG S: -4.69
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6