5-methyl-N-{[1-(phenoxymethyl)cyclopropyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 648306
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCC1(CC1)COc1ccccc1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCC1(CC1)COc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-23-10-5-11-24-16(13-23)12-18(22-24)19(25)21-14-20(8-9-20)15-26-17-6-3-2-4-7-17/h2-4,6-7,12H,5,8-11,13-15H2,1H3,(H,21,25)
• InChIKey: MQKNWGSOWWXQSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[1-(phenoxymethyl)cyclopropyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-methyl-N-{[1-(phenoxymethyl)cyclopropyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-methyl-N-{[1-(phenoxymethyl)cyclopropyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.056695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29321054
• LogD (pH = 7.4): 1.671349
• Log P: 1.8230639
• 摩尔折射率: 112.2558 cm^3
• 极化性: 38.652813 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.63
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6