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

• ChemBase编号: 432033
• 分子式: C24H39N5O
• 平均质量: 413.59936
• 单一同位素质量: 413.31546089
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(CCC1=C(CCCC1(C)C)C)CC2
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc2n1CCN(CC2)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C24H39N5O/c1-18-6-5-12-24(2,3)20(18)10-14-28-15-11-22-27-26-21(29(22)17-16-28)9-13-25-23(30)19-7-4-8-19/h19H,4-17H2,1-3H3,(H,25,30)
• InChIKey: CJSOHVOLQJZLEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-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-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclobutanecarboxamide
• 别名: N-(2-{7-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-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: 15.58232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45942408
• LogD (pH = 7.4): 1.2386649
• Log P: 2.5829566
• 摩尔折射率: 123.2483 cm^3
• 极化性: 46.92469 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: 2.5
• LOG S: -4.97
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7