3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)-1-[1-(thian-4-yl)piperidin-4-yl]urea

• ChemBase编号: 717437
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c12nn(nc1cccc2NC(=O)NC1CCN(CC1)C1CCSCC1)C
• Canonical SMILES: O=C(Nc1cccc2c1nn(n2)C)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H26N6OS/c1-23-21-16-4-2-3-15(17(16)22-23)20-18(25)19-13-5-9-24(10-6-13)14-7-11-26-12-8-14/h2-4,13-14H,5-12H2,1H3,(H2,19,20,25)
• InChIKey: LOITUSCGSTWPQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)-1-[1-(thian-4-yl)piperidin-4-yl]urea
• IUPAC传统名: 3-(2-methyl-1,2,3-benzotriazol-4-yl)-1-[1-(thian-4-yl)piperidin-4-yl]urea
• 别名: N-(2-methyl-2H-1,2,3-benzotriazol-4-yl)-N'-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 11.496015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8602388
• LogD (pH = 7.4): -0.49235502
• Log P: 1.4938904
• 摩尔折射率: 117.9368 cm^3
• 极化性: 41.248062 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.76
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 3