1-{2-[3-(diethylamino)pyrrolidine-1-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethan-1-one

• ChemBase编号: 758168
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1nn2c(c1)CN(CCC2)C(=O)C)CC
• InChI: InChI=1S/C18H29N5O2/c1-4-20(5-2)15-7-10-22(12-15)18(25)17-11-16-13-21(14(3)24)8-6-9-23(16)19-17/h11,15H,4-10,12-13H2,1-3H3
• InChIKey: QKIHJFBDBKTXDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(diethylamino)pyrrolidine-1-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethan-1-one
• IUPAC传统名: 1-{2-[3-(diethylamino)pyrrolidine-1-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethanone
• 别名: 1-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]-N,N-diethylpyrrolidin-3-amine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6025057
• LogD (pH = 7.4): -2.2132125
• Log P: -0.25786206
• 摩尔折射率: 109.1319 cm^3
• 极化性: 37.054634 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.77
• LOG S: -2.38
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4