1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 517597
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)NC(=O)NCc1n2c(nn1)CCCCC2)C)C
• Canonical SMILES: O=C(Nc1cc2n(C)c(=O)n(c2cc1C)C)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H25N7O2/c1-12-9-14-15(25(3)19(28)24(14)2)10-13(12)21-18(27)20-11-17-23-22-16-7-5-4-6-8-26(16)17/h9-10H,4-8,11H2,1-3H3,(H2,20,21,27)
• InChIKey: ASZNAAOYFWNBIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-3-(1,3,6-trimethyl-2-oxo-1,3-benzodiazol-5-yl)urea
• 别名: N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-N'-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.511007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0578868
• LogD (pH = 7.4): 1.0582643
• Log P: 1.0582694
• 摩尔折射率: 108.2495 cm^3
• 极化性: 39.12321 Å^3
• 极化表面积: 95.39 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: 1.72
• LOG S: -3.46
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 3