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

• ChemBase编号: 384735
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(Cc1oc(cc1)CC)CC2
• Canonical SMILES: CCc1ccc(o1)CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCCCC1
• InChI: InChI=1S/C22H33N5O2/c1-2-18-8-9-19(29-18)16-26-13-11-21-25-24-20(27(21)15-14-26)10-12-23-22(28)17-6-4-3-5-7-17/h8-9,17H,2-7,10-16H2,1H3,(H,23,28)
• InChIKey: DJWCJJYJYMBGRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.324474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19697635
• LogD (pH = 7.4): 1.5322853
• Log P: 2.073151
• 摩尔折射率: 114.5488 cm^3
• 极化性: 43.235023 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -4.53
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6