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

• ChemBase编号: 547710
• 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)CCC(C)C
• Canonical SMILES: CC(CCN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCC1)C
• InChI: InChI=1S/C18H31N5O/c1-14(2)7-10-22-11-8-17-21-20-16(23(17)13-12-22)6-9-19-18(24)15-4-3-5-15/h14-15H,3-13H2,1-2H3,(H,19,24)
• InChIKey: MDCYMLXVKBGNRJ-UHFFFAOYSA-N

名称和登记号

名称

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

Provided by Chembridge

• Log P: 0.23
• LOG S: -3.27
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 97.0918 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
• Acid pKa: 15.547696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.729508
• LogD (pH = 7.4): -0.020792479
• Log P: 1.2881285