3-[2-(dimethylamino)ethyl]-3-(oxolan-2-ylmethyl)-1-[4-(1H-pyrazol-1-yl)phenyl]urea

• ChemBase编号: 819119
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C(=O)(N(CC1OCCC1)CCN(C)C)Nc1ccc(n2nccc2)cc1
• Canonical SMILES: CN(CCN(C(=O)Nc1ccc(cc1)n1cccn1)CC1CCCO1)C
• InChI: InChI=1S/C19H27N5O2/c1-22(2)12-13-23(15-18-5-3-14-26-18)19(25)21-16-6-8-17(9-7-16)24-11-4-10-20-24/h4,6-11,18H,3,5,12-15H2,1-2H3,(H,21,25)
• InChIKey: XUDQYSNOEXQALZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-3-(oxolan-2-ylmethyl)-1-[4-(1H-pyrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-3-(oxolan-2-ylmethyl)-1-[4-(pyrazol-1-yl)phenyl]urea
• 别名: N-[2-(dimethylamino)ethyl]-N'-[4-(1H-pyrazol-1-yl)phenyl]-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 14.58618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0053049
• LogD (pH = 7.4): 0.75036323
• Log P: 1.8478148
• 摩尔折射率: 104.0266 cm^3
• 极化性: 39.639553 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.69
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7