3-cyclopropyl-1-[2-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 527388
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: C(=O)(N(C1CC1)Cc1sc(cc1)C)Nc1c(cc(n2nnnc2)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)N(C1CC1)Cc1ccc(s1)C)n1cnnn1
• InChI: InChI=1S/C18H20N6O2S/c1-12-3-7-15(27-12)10-23(13-4-5-13)18(25)20-16-8-6-14(9-17(16)26-2)24-11-19-21-22-24/h3,6-9,11,13H,4-5,10H2,1-2H3,(H,20,25)
• InChIKey: CABXKYZOWWIKRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-[2-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 3-cyclopropyl-1-[2-methoxy-4-(1,2,3,4-tetrazol-1-yl)phenyl]-3-[(5-methylthiophen-2-yl)methyl]urea
• 别名: N-cyclopropyl-N'-[2-methoxy-4-(1H-tetrazol-1-yl)phenyl]-N-[(5-methyl-2-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.354012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9532955
• LogD (pH = 7.4): 2.9532912
• Log P: 2.9532957
• 摩尔折射率: 106.5592 cm^3
• 极化性: 39.035873 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.71
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6