3-(1-butyl-3-methyl-1H-pyrazol-5-yl)-1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]urea

• ChemBase编号: 612950
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(n(nc(c1)C)CCCC)NC(=O)NC1CCN(CC2OCCC2)CC1
• Canonical SMILES: CCCCn1nc(cc1NC(=O)NC1CCN(CC1)CC1CCCO1)C
• InChI: InChI=1S/C19H33N5O2/c1-3-4-9-24-18(13-15(2)22-24)21-19(25)20-16-7-10-23(11-8-16)14-17-6-5-12-26-17/h13,16-17H,3-12,14H2,1-2H3,(H2,20,21,25)
• InChIKey: LMMRAXXVRSKBOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-butyl-3-methyl-1H-pyrazol-5-yl)-1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]urea
• IUPAC传统名: 3-(2-butyl-5-methylpyrazol-3-yl)-1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]urea
• 别名: N-(1-butyl-3-methyl-1H-pyrazol-5-yl)-N'-[1-(tetrahydrofuran-2-ylmethyl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 13.314066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3962126
• LogD (pH = 7.4): 0.34652263
• Log P: 1.5189021
• 摩尔折射率: 114.822 cm^3
• 极化性: 39.54703 Å^3
• 极化表面积: 71.42 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: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.89
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7