6-methoxy-2-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 343615
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n12nc(cc1CNCCC2)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H23N5O3/c1-27-14-3-4-17-15(8-14)16(9-18(25)22-17)19(26)21-10-12-7-13-11-20-5-2-6-24(13)23-12/h3-4,7-8,16,20H,2,5-6,9-11H2,1H3,(H,21,26)(H,22,25)
• InChIKey: TXXSOZZTPKXERU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-2-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-2-oxo-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500762
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2865531
• LogD (pH = 7.4): -1.6580591
• Log P: -0.40098464
• 摩尔折射率: 112.6236 cm^3
• 极化性: 38.23702 Å^3
• 极化表面积: 97.28 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: 5
• 质子供体: 3
• Log P: -1.05
• LOG S: -2.31
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4