3-fluoro-2-methoxy-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)benzamide

• ChemBase编号: 631024
• 分子式: C18H24FN5O2
• 平均质量: 361.4138632
• 单一同位素质量: 361.19140325
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1c(c(F)ccc1)OC)C(C)C
• Canonical SMILES: COc1c(F)cccc1C(=O)NC(c1nnc2n1CCNCC2)C(C)C
• InChI: InChI=1S/C18H24FN5O2/c1-11(2)15(17-23-22-14-7-8-20-9-10-24(14)17)21-18(25)12-5-4-6-13(19)16(12)26-3/h4-6,11,15,20H,7-10H2,1-3H3,(H,21,25)
• InChIKey: OKJXHKZZPKCBFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-2-methoxy-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)benzamide
• IUPAC传统名: 3-fluoro-2-methoxy-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)benzamide
• 别名: 3-fluoro-2-methoxy-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.520183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.900782
• LogD (pH = 7.4): -0.41552854
• Log P: 1.1282493
• 摩尔折射率: 97.5149 cm^3
• 极化性: 36.301624 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.88
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5