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

• ChemBase编号: 576558
• 分子式: C16H21N9O2
• 平均质量: 371.39704
• 单一同位素质量: 371.18182096
• SMILES: n1c(nnn1C)c1ccc(NC(=O)NCc2n(cnn2)CCCOC)cc1
• Canonical SMILES: COCCCn1cnnc1CNC(=O)Nc1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C16H21N9O2/c1-24-22-15(21-23-24)12-4-6-13(7-5-12)19-16(26)17-10-14-20-18-11-25(14)8-3-9-27-2/h4-7,11H,3,8-10H2,1-2H3,(H2,17,19,26)
• InChIKey: BSOCVHYAJUENDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.837832
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.29762605
• LogD (pH = 7.4): 0.2977412
• Log P: 0.2977442
• 摩尔折射率: 124.9888 cm^3
• 极化性: 37.016773 Å^3
• 极化表面积: 124.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.44
• 极化表面积: 124.67 Å^2
• 可自由旋转的化学键: 8