1-(3-methylpyridin-4-yl)-4-{pyrazolo[1,5-a]pyridine-7-carbonyl}-1,4-diazepane

• ChemBase编号: 690440
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)C(=O)c1cccc2n1ncc2
• InChI: InChI=1S/C19H21N5O/c1-15-14-20-8-7-17(15)22-10-3-11-23(13-12-22)19(25)18-5-2-4-16-6-9-21-24(16)18/h2,4-9,14H,3,10-13H2,1H3
• InChIKey: VHBKIIACRMVRON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-{pyrazolo[1,5-a]pyridine-7-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-{pyrazolo[1,5-a]pyridine-7-carbonyl}-1,4-diazepane
• 别名: 7-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]carbonyl}pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8306048
• LogD (pH = 7.4): 0.8908572
• Log P: 1.815125
• 摩尔折射率: 109.0255 cm^3
• 极化性: 36.86209 Å^3
• 极化表面积: 53.74 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: 3
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.52
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2