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

• ChemBase编号: 529998
• 分子式: C25H31FN6O2
• 平均质量: 466.5510432
• 单一同位素质量: 466.24925248
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)F)OC)CC2)C(NC(=O)c1cnccc1)CC(C)C
• Canonical SMILES: COc1cc(ccc1F)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cccnc1)CC(C)C
• InChI: InChI=1S/C25H31FN6O2/c1-17(2)13-21(28-25(33)19-5-4-9-27-15-19)24-30-29-23-8-10-31(11-12-32(23)24)16-18-6-7-20(26)22(14-18)34-3/h4-7,9,14-15,17,21H,8,10-13,16H2,1-3H3,(H,28,33)
• InChIKey: HQZPUMMLRJZXOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.786887
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.09118563
• LogD (pH = 7.4): 1.8297924
• Log P: 2.384713
• 摩尔折射率: 129.9433 cm^3
• 极化性: 48.637165 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.72
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6