3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea

• ChemBase编号: 511761
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)NC(c1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)Nc1c(C)cnn1C1CCCC1)C
• InChI: InChI=1S/C17H27N7O2/c1-12-10-19-24(14-6-4-5-7-14)15(12)21-17(25)20-13(2)16-22-18-11-23(16)8-9-26-3/h10-11,13-14H,4-9H2,1-3H3,(H2,20,21,25)
• InChIKey: FTHBSRSUAAOTFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea
• IUPAC传统名: 3-(2-cyclopentyl-4-methylpyrazol-3-yl)-1-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}urea
• 别名: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-N'-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.822116
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.950384
• LogD (pH = 7.4): 0.95054156
• Log P: 0.9505437
• 摩尔折射率: 111.6502 cm^3
• 极化性: 36.887077 Å^3
• 极化表面积: 98.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.36
• LOG S: -3.0
• 极化表面积: 98.89 Å^2
• 可自由旋转的化学键: 7