1-[2-(dimethylamino)ethyl]-3-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]-1-[(5-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 504422
• 分子式: C18H29N5OS
• 平均质量: 363.52076
• 单一同位素质量: 363.20928157
• SMILES: c1(n(nc(c1)C)C(C)C)NC(=O)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)Nc1cc(nn1C(C)C)C)Cc1ccc(s1)C)C
• InChI: InChI=1S/C18H29N5OS/c1-13(2)23-17(11-14(3)20-23)19-18(24)22(10-9-21(5)6)12-16-8-7-15(4)25-16/h7-8,11,13H,9-10,12H2,1-6H3,(H,19,24)
• InChIKey: ZYKUFXDWMNWKIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-3-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]-1-[(5-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-3-(2-isopropyl-5-methylpyrazol-3-yl)-1-[(5-methylthiophen-2-yl)methyl]urea
• 别名: N-[2-(dimethylamino)ethyl]-N'-(1-isopropyl-3-methyl-1H-pyrazol-5-yl)-N-[(5-methyl-2-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.182895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19534844
• LogD (pH = 7.4): 1.951532
• Log P: 3.0485268
• 摩尔折射率: 115.8846 cm^3
• 极化性: 39.26452 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.57
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7