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

• ChemBase编号: 832179
• 分子式: C25H32N6O2
• 平均质量: 448.56058
• 单一同位素质量: 448.25867429
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(CC2)C(CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCC(N1CCc2n(CC1)c(nn2)CCNC(=O)c1cccnc1)C
• InChI: InChI=1S/C25H32N6O2/c1-19(5-6-20-7-9-22(33-2)10-8-20)30-15-12-24-29-28-23(31(24)17-16-30)11-14-27-25(32)21-4-3-13-26-18-21/h3-4,7-10,13,18-19H,5-6,11-12,14-17H2,1-2H3,(H,27,32)
• InChIKey: FGAORUZLVMDWQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.841569
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2359967
• LogD (pH = 7.4): 0.46959975
• Log P: 1.8059542
• 摩尔折射率: 130.0336 cm^3
• 极化性: 48.883186 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 1.22
• LOG S: -4.54
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8