1-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(1-methyl-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 377864
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: n1c2c(n(c1)C)ccc(c2)NC(=O)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(Nc1ccc2c(c1)ncn2C)NCC(c1ccc(cc1)F)N1CCCC1
• InChI: InChI=1S/C21H24FN5O/c1-26-14-24-18-12-17(8-9-19(18)26)25-21(28)23-13-20(27-10-2-3-11-27)15-4-6-16(22)7-5-15/h4-9,12,14,20H,2-3,10-11,13H2,1H3,(H2,23,25,28)
• InChIKey: LNFDIRFNEMQKBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(1-methyl-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(1-methyl-1,3-benzodiazol-5-yl)urea
• 别名: N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-N'-(1-methyl-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.0225935
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4273067
• LogD (pH = 7.4): 2.4299362
• Log P: 2.962405
• 摩尔折射率: 108.3609 cm^3
• 极化性: 41.663067 Å^3
• 极化表面积: 62.19 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: 2.75
• LOG S: -4.33
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5