3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1-[4-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 594640
• 分子式: C16H23N7O2S
• 平均质量: 377.46452
• 单一同位素质量: 377.16339401
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)CN1CCOCC1)NCCSc1nnnn1C
• InChI: InChI=1S/C16H23N7O2S/c1-22-16(19-20-21-22)26-11-6-17-15(24)18-14-4-2-13(3-5-14)12-23-7-9-25-10-8-23/h2-5H,6-12H2,1H3,(H2,17,18,24)
• InChIKey: HQCFQEJEJBNXGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.56648
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.29742888
• LogD (pH = 7.4): 0.9525723
• Log P: 1.0579516
• 摩尔折射率: 116.1126 cm^3
• 极化性: 38.425667 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.3
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 7