2-[2-(4-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]piperidine

• ChemBase编号: 630635
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N1CCc2n(c(nn2)C)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)N1CCn2c(CC1)nnc2C
• InChI: InChI=1S/C17H26N8O/c1-13-19-21-16-6-8-23(10-11-25(13)16)17(26)15-12-24(22-20-15)9-5-14-4-2-3-7-18-14/h12,14,18H,2-11H2,1H3
• InChIKey: HFYMUSURJNDAJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]piperidine
• IUPAC传统名: 2-[2-(4-{3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1,2,3-triazol-1-yl)ethyl]piperidine
• 别名: 3-methyl-7-{[1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7930057
• LogD (pH = 7.4): -3.3767009
• Log P: -0.55929124
• 摩尔折射率: 110.3986 cm^3
• 极化性: 36.69748 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.99
• LOG S: -1.42
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 4