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

• ChemBase编号: 647741
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S(=O)(=O)(N1CCn2c(nnc2C)CC1)c1ccc(C(=O)NC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N1CCn2c(CC1)nnc2C)NC1CC1
• InChI: InChI=1S/C17H21N5O3S/c1-12-19-20-16-8-9-21(10-11-22(12)16)26(24,25)15-6-2-13(3-7-15)17(23)18-14-4-5-14/h2-3,6-7,14H,4-5,8-11H2,1H3,(H,18,23)
• InChIKey: AWDVIEGIAWAVFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.088332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30321816
• LogD (pH = 7.4): -0.3025525
• Log P: -0.3025439
• 摩尔折射率: 98.374 cm^3
• 极化性: 37.24013 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.49
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 3