3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea

• ChemBase编号: 419225
• 分子式: C15H18N8O
• 平均质量: 326.35642
• 单一同位素质量: 326.16035724
• SMILES: c12n(cnn2)cccc1NC(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: O=C(Nc1cccn2c1nnc2)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C15H18N8O/c24-15(18-11-5-4-7-22-10-17-21-14(11)22)16-9-13-20-19-12-6-2-1-3-8-23(12)13/h4-5,7,10H,1-3,6,8-9H2,(H2,16,18,24)
• InChIKey: MMPVEDIQTGYQOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.064739
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.89204395
• LogD (pH = 7.4): -0.89155895
• Log P: -0.8914624
• 摩尔折射率: 93.1343 cm^3
• 极化性: 32.346867 Å^3
• 极化表面积: 102.03 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: 5
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.01
• 极化表面积: 102.03 Å^2
• 可自由旋转的化学键: 3