N-methyl-2-(morpholine-4-carbonyl)-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 497407
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(nn2c(c1)CN(C(=O)N(c1ccccc1)C)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N(c1ccccc1)C)N1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H25N5O3/c1-22(16-6-3-2-4-7-16)20(27)24-8-5-9-25-17(15-24)14-18(21-25)19(26)23-10-12-28-13-11-23/h2-4,6-7,14H,5,8-13,15H2,1H3
• InChIKey: WOTKEMPPCZCELI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(morpholine-4-carbonyl)-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N-methyl-2-(morpholine-4-carbonyl)-N-phenyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N-methyl-2-(morpholin-4-ylcarbonyl)-N-phenyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.61493933
• LogD (pH = 7.4): 0.6149402
• Log P: 0.6149402
• 摩尔折射率: 116.3712 cm^3
• 极化性: 39.590534 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.92
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 2