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

• ChemBase编号: 369474
• 分子式: C22H25FN6O2
• 平均质量: 424.4713032
• 单一同位素质量: 424.20230229
• SMILES: c1(n2c(nn1)CCN(Cc1c(ccc(c1)OC)F)CC2)C(NC(=O)c1cnccc1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCn2c(CC1)nnc2C(NC(=O)c1cccnc1)C)F
• InChI: InChI=1S/C22H25FN6O2/c1-15(25-22(30)16-4-3-8-24-13-16)21-27-26-20-7-9-28(10-11-29(20)21)14-17-12-18(31-2)5-6-19(17)23/h3-6,8,12-13,15H,7,9-11,14H2,1-2H3,(H,25,30)
• InChIKey: UBYMFODRBQIIMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-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-(1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide
• 别名: N-{1-[7-(2-fluoro-5-methoxybenzyl)-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: 13.791164
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0864092
• LogD (pH = 7.4): 0.63284886
• Log P: 1.1306027
• 摩尔折射率: 116.2697 cm^3
• 极化性: 43.133068 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.04
• LOG S: -3.78
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5