3-methyl-3-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 841784
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: C(=O)(Nc1c(c(N2CCCC2)ccc1)C)N(CCCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)Nc1cccc(c1C)N1CCCC1
• InChI: InChI=1S/C20H29N5O/c1-16-18(9-6-10-19(16)25-12-4-5-13-25)22-20(26)23(2)11-7-8-17-14-21-24(3)15-17/h6,9-10,14-15H,4-5,7-8,11-13H2,1-3H3,(H,22,26)
• InChIKey: PYGXAXRXRMHQIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.523587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1826606
• LogD (pH = 7.4): 3.2368517
• Log P: 3.2375886
• 摩尔折射率: 119.2739 cm^3
• 极化性: 39.570072 Å^3
• 极化表面积: 53.4 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: 2
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.97
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6