3-{1-[(3-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-1-[(1,3-dimethylpyrrolidin-3-yl)methyl]urea

• ChemBase编号: 568022
• 分子式: C19H26ClN5O
• 平均质量: 375.89564
• 单一同位素质量: 375.18258816
• SMILES: c1(n(ncc1C)Cc1cc(Cl)ccc1)NC(=O)NCC1(CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)(C)CNC(=O)Nc1c(C)cnn1Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H26ClN5O/c1-14-10-22-25(11-15-5-4-6-16(20)9-15)17(14)23-18(26)21-12-19(2)7-8-24(3)13-19/h4-6,9-10H,7-8,11-13H2,1-3H3,(H2,21,23,26)
• InChIKey: WYOYMWJQYSLSTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.864764
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.086416066
• LogD (pH = 7.4): 1.5674324
• Log P: 3.0369234
• 摩尔折射率: 117.0219 cm^3
• 极化性: 39.990326 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.82
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5