3-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-1-[2-(pyridin-3-yloxy)propyl]urea

• ChemBase编号: 824889
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCC1)C)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C18H25N5O2/c1-13-10-17(23(22-13)15-6-3-4-7-15)21-18(24)20-11-14(2)25-16-8-5-9-19-12-16/h5,8-10,12,14-15H,3-4,6-7,11H2,1-2H3,(H2,20,21,24)
• InChIKey: JOTSNIRVOSPXPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-1-[2-(pyridin-3-yloxy)propyl]urea
• IUPAC传统名: 3-(2-cyclopentyl-5-methylpyrazol-3-yl)-1-[2-(pyridin-3-yloxy)propyl]urea
• 别名: N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-N'-[2-(pyridin-3-yloxy)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.294769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8789359
• LogD (pH = 7.4): 1.946314
• Log P: 1.947262
• 摩尔折射率: 106.4699 cm^3
• 极化性: 36.386948 Å^3
• 极化表面积: 81.07 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: 2
• Log P: 2.89
• LOG S: -4.17
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6