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

• ChemBase编号: 387516
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n12c(nnc1CCN(C(=O)c1c(C)cccc1)CC2)CNC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)NCc1nnc2n1CCN(CC2)C(=O)c1ccccc1C
• InChI: InChI=1S/C19H23N5O2/c1-13-4-2-3-5-15(13)19(26)23-9-8-16-21-22-17(24(16)11-10-23)12-20-18(25)14-6-7-14/h2-5,14H,6-12H2,1H3,(H,20,25)
• InChIKey: UVYALCDWEXWNNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.94489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.590063
• LogD (pH = 7.4): 0.5901173
• Log P: 0.59011906
• 摩尔折射率: 99.3521 cm^3
• 极化性: 36.802387 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.98
• LOG S: -4.08
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4