6-chloro-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 679207
• 分子式: C16H17ClN6O
• 平均质量: 344.79878
• 单一同位素质量: 344.11523687
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H17ClN6O/c17-11-2-3-15-20-14(10-22(15)9-11)16(24)19-7-12-6-13-8-18-4-1-5-23(13)21-12/h2-3,6,9-10,18H,1,4-5,7-8H2,(H,19,24)
• InChIKey: FFBSAQPLKCHPIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.464511
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4655004
• LogD (pH = 7.4): -0.8327643
• Log P: 0.4243506
• 摩尔折射率: 103.36 cm^3
• 极化性: 34.37548 Å^3
• 极化表面积: 76.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.24
• 极化表面积: 76.25 Å^2
• 可自由旋转的化学键: 3