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

• ChemBase编号: 520656
• 分子式: C23H28FN5O2
• 平均质量: 425.4991232
• 单一同位素质量: 425.22270338
• SMILES: c1(n2c(nn1)CCN(Cc1cc(F)ccc1)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1cccc(c1)F)NC(=O)c1ccco1)C
• InChI: InChI=1S/C23H28FN5O2/c1-16(2)13-19(25-23(30)20-7-4-12-31-20)22-27-26-21-8-9-28(10-11-29(21)22)15-17-5-3-6-18(24)14-17/h3-7,12,14,16,19H,8-11,13,15H2,1-2H3,(H,25,30)
• InChIKey: OBZMPLULMLOMHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(3-fluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)furan-2-carboxamide
• IUPAC传统名: N-(1-{7-[(3-fluorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)furan-2-carboxamide
• 别名: N-{1-[7-(3-fluorobenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.983333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42881784
• LogD (pH = 7.4): 2.1826174
• Log P: 2.8203032
• 摩尔折射率: 118.0279 cm^3
• 极化性: 43.89712 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.85
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6