3-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-1-[(3R)-pyrrolidin-3-yl]urea

• ChemBase编号: 718887
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)OC)NC(=O)N[C@@H]1CCNC1
• Canonical SMILES: COc1ccc(cc1)n1nc(cc1NC(=O)N[C@H]1CNCC1)C
• InChI: InChI=1S/C16H21N5O2/c1-11-9-15(19-16(22)18-12-7-8-17-10-12)21(20-11)13-3-5-14(23-2)6-4-13/h3-6,9,12,17H,7-8,10H2,1-2H3,(H2,18,19,22)/t12-/m1/s1
• InChIKey: BUVUTDYOMFBWRF-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-1-[(3R)-pyrrolidin-3-yl]urea
• IUPAC传统名: 3-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-1-[(3R)-pyrrolidin-3-yl]urea
• 别名: N-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]-N'-[(3R)-pyrrolidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 12.997765
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.3993478
• LogD (pH = 7.4): -1.9768262
• Log P: 0.83369356
• 摩尔折射率: 88.4551 cm^3
• 极化性: 34.02237 Å^3
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.87
• LOG S: -3.1
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 4