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

• ChemBase编号: 715444
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)NCCc1cnccc1
• Canonical SMILES: O=C(Nc1c(C)cnn1C(C1CC1)C)NCCc1cccnc1
• InChI: InChI=1S/C17H23N5O/c1-12-10-20-22(13(2)15-5-6-15)16(12)21-17(23)19-9-7-14-4-3-8-18-11-14/h3-4,8,10-11,13,15H,5-7,9H2,1-2H3,(H2,19,21,23)
• InChIKey: WEZZJMMYYCTOLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-1-[2-(pyridin-3-yl)ethyl]urea
• IUPAC传统名: 3-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-1-[2-(pyridin-3-yl)ethyl]urea
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-N'-(2-pyridin-3-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.877137
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0333304
• LogD (pH = 7.4): 2.122967
• Log P: 2.1242733
• 摩尔折射率: 101.2638 cm^3
• 极化性: 33.85595 Å^3
• 极化表面积: 71.84 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: 2.14
• LOG S: -2.01
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6