3-({5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}formamido)-N-(2-methylphenyl)propanamide

• ChemBase编号: 362232
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCCC(=O)Nc1c(C)cccc1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C19H25N5O2/c1-14-6-3-4-7-16(14)21-18(25)8-9-20-19(26)17-12-15-13-23(2)10-5-11-24(15)22-17/h3-4,6-7,12H,5,8-11,13H2,1-2H3,(H,20,26)(H,21,25)
• InChIKey: XNSSANHMFYBDQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}formamido)-N-(2-methylphenyl)propanamide
• IUPAC传统名: 3-({5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}formamido)-N-(2-methylphenyl)propanamide
• 别名: 5-methyl-N-{3-[(2-methylphenyl)amino]-3-oxopropyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.861912
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25603133
• LogD (pH = 7.4): 1.1221089
• Log P: 1.2738246
• 摩尔折射率: 113.9836 cm^3
• 极化性: 37.991253 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.24
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5