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

• ChemBase编号: 518829
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCCn2c(C1)cc(n2)CCC(=O)NC1CC1
• InChI: InChI=1S/C21H28N4O2/c1-27-20-5-2-4-16(12-20)14-24-10-3-11-25-19(15-24)13-18(23-25)8-9-21(26)22-17-6-7-17/h2,4-5,12-13,17H,3,6-11,14-15H2,1H3,(H,22,26)
• InChIKey: NFRNMLDTPXZTAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{5-[(3-methoxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{5-[(3-methoxyphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-cyclopropyl-3-[5-(3-methoxybenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.470352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40155992
• LogD (pH = 7.4): 1.2213696
• Log P: 1.5562713
• 摩尔折射率: 116.7687 cm^3
• 极化性: 40.693882 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.47
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7