3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 564336
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1(nnnc1C)c1cc(NC(=O)NCC2CN(CC2)CCOC)ccc1
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)Nc1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C17H25N7O2/c1-13-20-21-22-24(13)16-5-3-4-15(10-16)19-17(25)18-11-14-6-7-23(12-14)8-9-26-2/h3-5,10,14H,6-9,11-12H2,1-2H3,(H2,18,19,25)
• InChIKey: WZDWTKPIJDSLFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N'-[3-(5-methyl-1H-tetrazol-1-yl)phenyl]urea

理论计算性质

Provided by Chembridge

• Log P: 0.47
• LOG S: -2.22
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 102.4828 cm^3
• 极化性: 37.837017 Å^3
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.306689
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8546605
• LogD (pH = 7.4): -1.2219388
• Log P: 0.29899523