N-{2-[7-(2-methylbutyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclobutanecarboxamide

• ChemBase编号: 444870
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(CC2)CC(CC)C
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCC1)C
• InChI: InChI=1S/C18H31N5O/c1-3-14(2)13-22-10-8-17-21-20-16(23(17)12-11-22)7-9-19-18(24)15-5-4-6-15/h14-15H,3-13H2,1-2H3,(H,19,24)
• InChIKey: WKXOCWSYTVSPAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(2-methylbutyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclobutanecarboxamide
• IUPAC传统名: N-{2-[7-(2-methylbutyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclobutanecarboxamide
• 别名: N-{2-[7-(2-methylbutyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.450572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7347151
• LogD (pH = 7.4): -0.06686718
• Log P: 1.3660822
• 摩尔折射率: 97.0148 cm^3
• 极化性: 36.848236 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.07
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6