3-{1-[(4-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-1-(oxolan-2-ylmethyl)urea

• ChemBase编号: 657088
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1(n(nc(c1)C)Cc1ccc(Cl)cc1)NC(=O)NCC1OCCC1
• Canonical SMILES: O=C(Nc1cc(nn1Cc1ccc(cc1)Cl)C)NCC1CCCO1
• InChI: InChI=1S/C17H21ClN4O2/c1-12-9-16(20-17(23)19-10-15-3-2-8-24-15)22(21-12)11-13-4-6-14(18)7-5-13/h4-7,9,15H,2-3,8,10-11H2,1H3,(H2,19,20,23)
• InChIKey: SKPVHLIXLZUHDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-1-(oxolan-2-ylmethyl)urea
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl}-1-(oxolan-2-ylmethyl)urea
• 别名: N-[1-(4-chlorobenzyl)-3-methyl-1H-pyrazol-5-yl]-N'-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.2859745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4962249
• LogD (pH = 7.4): 2.4967082
• Log P: 2.4967148
• 摩尔折射率: 104.9147 cm^3
• 极化性: 35.50017 Å^3
• 极化表面积: 68.18 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: 2
• Log P: 2.4
• LOG S: -3.79
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5