3-methyl-3-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea

• ChemBase编号: 712384
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(Nc1c(cc(C(=O)N2CCCC2)cc1)C)N(CCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)Nc1ccc(cc1C)C(=O)N1CCCC1
• InChI: InChI=1S/C20H27N5O2/c1-15-12-17(19(26)25-9-4-5-10-25)6-7-18(15)22-20(27)23(2)11-8-16-13-21-24(3)14-16/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,22,27)
• InChIKey: SPERPLRMPSJLNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea
• IUPAC传统名: 3-methyl-1-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-N'-[2-methyl-4-(pyrrolidin-1-ylcarbonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.966583
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9828663
• LogD (pH = 7.4): 1.9829661
• Log P: 1.9829684
• 摩尔折射率: 119.1161 cm^3
• 极化性: 39.433304 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 0.67
• LOG S: -2.47
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5