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

• ChemBase编号: 400335
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(NC(=O)N(C(c2ncccc2)COC)C)n(ncc1)C(C)C
• Canonical SMILES: COCC(N(C(=O)Nc1ccnn1C(C)C)C)c1ccccn1
• InChI: InChI=1S/C16H23N5O2/c1-12(2)21-15(8-10-18-21)19-16(22)20(3)14(11-23-4)13-7-5-6-9-17-13/h5-10,12,14H,11H2,1-4H3,(H,19,22)
• InChIKey: BCEMFPCLXRGCPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.186214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3561698
• LogD (pH = 7.4): 1.3683913
• Log P: 1.3685502
• 摩尔折射率: 99.4375 cm^3
• 极化性: 33.524384 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -0.95
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6