3-[2-(dimethylamino)ethyl]-3-(oxolan-2-ylmethyl)-1-[4-(1H-pyrazol-5-yl)phenyl]urea

• ChemBase编号: 377703
• 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(c2[nH]ncc2)cc1
• Canonical SMILES: CN(CCN(C(=O)Nc1ccc(cc1)c1ccn[nH]1)CC1CCCO1)C
• InChI: InChI=1S/C19H27N5O2/c1-23(2)11-12-24(14-17-4-3-13-26-17)19(25)21-16-7-5-15(6-8-16)18-9-10-20-22-18/h5-10,17H,3-4,11-14H2,1-2H3,(H,20,22)(H,21,25)
• InChIKey: CCAOUDIZCOTGRX-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-5-yl)phenyl]urea
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-3-(oxolan-2-ylmethyl)-1-[4-(2H-pyrazol-3-yl)phenyl]urea
• 别名: N-[2-(dimethylamino)ethyl]-N'-[4-(1H-pyrazol-5-yl)phenyl]-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.064652
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2198224
• LogD (pH = 7.4): 0.5359458
• Log P: 1.6334068
• 摩尔折射率: 104.366 cm^3
• 极化性: 40.312317 Å^3
• 极化表面积: 73.49 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: 2
• Log P: 1.45
• LOG S: -3.04
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 7