1-[2-fluoro-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-[2-(pyrrolidin-1-yl)ethyl]urea

• ChemBase编号: 736212
• 分子式: C14H18FN7O
• 平均质量: 319.3374232
• 单一同位素质量: 319.15568645
• SMILES: n1(nnnc1)c1cc(NC(=O)NCCN2CCCC2)c(cc1)F
• Canonical SMILES: O=C(Nc1cc(ccc1F)n1cnnn1)NCCN1CCCC1
• InChI: InChI=1S/C14H18FN7O/c15-12-4-3-11(22-10-17-19-20-22)9-13(12)18-14(23)16-5-8-21-6-1-2-7-21/h3-4,9-10H,1-2,5-8H2,(H2,16,18,23)
• InChIKey: KRZGURZXDLHXRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-fluoro-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-[2-(pyrrolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-[2-fluoro-5-(1,2,3,4-tetrazol-1-yl)phenyl]-3-[2-(pyrrolidin-1-yl)ethyl]urea
• 别名: N-[2-fluoro-5-(1H-tetrazol-1-yl)phenyl]-N'-(2-pyrrolidin-1-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 11.405638
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.138621
• LogD (pH = 7.4): -0.38147593
• Log P: 0.705655
• 摩尔折射率: 87.2058 cm^3
• 极化性: 31.409874 Å^3
• 极化表面积: 87.97 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: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.21
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5