1-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(1-ethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 510618
• 分子式: C18H24ClN5O
• 平均质量: 361.86906
• 单一同位素质量: 361.16693809
• SMILES: c1(cn(nc1)CC)NC(=O)NCC(N1CCCC1)c1ccc(cc1)Cl
• Canonical SMILES: CCn1ncc(c1)NC(=O)NCC(c1ccc(cc1)Cl)N1CCCC1
• InChI: InChI=1S/C18H24ClN5O/c1-2-24-13-16(11-21-24)22-18(25)20-12-17(23-9-3-4-10-23)14-5-7-15(19)8-6-14/h5-8,11,13,17H,2-4,9-10,12H2,1H3,(H2,20,22,25)
• InChIKey: OHOVVMILSKLQRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(1-ethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(1-ethylpyrazol-4-yl)urea
• 别名: N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N'-(1-ethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.408411
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.696963
• LogD (pH = 7.4): 2.3384886
• Log P: 2.6984816
• 摩尔折射率: 112.7941 cm^3
• 极化性: 38.22529 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.39
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6