N2-cyclopropyl-N5-(2-methoxyphenyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxamide

• ChemBase编号: 504479
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nn2c(c1)CN(C(=O)Nc1c(OC)cccc1)CCC2)C(=O)NC1CC1
• Canonical SMILES: COc1ccccc1NC(=O)N1CCCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C19H23N5O3/c1-27-17-6-3-2-5-15(17)21-19(26)23-9-4-10-24-14(12-23)11-16(22-24)18(25)20-13-7-8-13/h2-3,5-6,11,13H,4,7-10,12H2,1H3,(H,20,25)(H,21,26)
• InChIKey: AEMNTUVVTXNKPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-cyclopropyl-N5-(2-methoxyphenyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxamide
• IUPAC传统名: N2-cyclopropyl-N5-(2-methoxyphenyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxamide
• 别名: N~2~-cyclopropyl-N~5~-(2-methoxyphenyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-2,5(6H)-dicarboxamide

理论计算性质

JChem

• Acid pKa: 11.855771
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0535907
• LogD (pH = 7.4): 1.0535774
• Log P: 1.0535918
• 摩尔折射率: 112.9585 cm^3
• 极化性: 37.742924 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.44
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4