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}-2-methylpropyl)furan-3-carboxamide

• ChemBase编号: 357986
• 分子式: C23H28FN5O3
• 平均质量: 441.4985232
• 单一同位素质量: 441.217618
• SMILES: c1(n2c(nn1)CCN(Cc1c(ccc(c1)OC)F)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1cocc1)F
• InChI: InChI=1S/C23H28FN5O3/c1-15(2)21(25-23(30)16-7-11-32-14-16)22-27-26-20-6-8-28(9-10-29(20)22)13-17-12-18(31-3)4-5-19(17)24/h4-5,7,11-12,14-15,21H,6,8-10,13H2,1-3H3,(H,25,30)
• InChIKey: BISOOOXJDZDTPJ-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}-2-methylpropyl)furan-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}-2-methylpropyl)furan-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]-2-methylpropyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 13.993315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16410382
• LogD (pH = 7.4): 1.8783588
• Log P: 2.376016
• 摩尔折射率: 119.9356 cm^3
• 极化性: 44.601357 Å^3
• 极化表面积: 85.42 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: 7
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.75
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5