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

• ChemBase编号: 348352
• 分子式: C25H37N5O4
• 平均质量: 471.59238
• 单一同位素质量: 471.28455469
• SMILES: n12c(nnc1CCNC(=O)C1CCCCC1)CCN(Cc1c(cc(c(c1)OC)OC)OC)CC2
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCCCC1)OC
• InChI: InChI=1S/C25H37N5O4/c1-32-20-16-22(34-3)21(33-2)15-19(20)17-29-12-10-24-28-27-23(30(24)14-13-29)9-11-26-25(31)18-7-5-4-6-8-18/h15-16,18H,4-14,17H2,1-3H3,(H,26,31)
• InChIKey: WCACLENLTPCNNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2,4,5-trimethoxyphenyl)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-[(2,4,5-trimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclohexanecarboxamide
• 别名: N-{2-[7-(2,4,5-trimethoxybenzyl)-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: 15.439246
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.1187915
• LogD (pH = 7.4): 1.6066096
• Log P: 1.817807
• 摩尔折射率: 131.8738 cm^3
• 极化性: 50.329678 Å^3
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.77
• LOG S: -4.05
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 6