1-(2-methylpyridin-4-yl)-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,4-diazepane

• ChemBase编号: 557510
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C19H21N5O/c1-15-13-16(6-7-20-15)22-8-4-9-23(12-11-22)19(25)17-14-21-24-10-3-2-5-18(17)24/h2-3,5-7,10,13-14H,4,8-9,11-12H2,1H3
• InChIKey: YLQMXOLDEDQNCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,4-diazepane
• 别名: 3-{[4-(2-methyl-4-pyridinyl)-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): 0.06512554
• LogD (pH = 7.4): 0.2600836
• Log P: 1.5130727
• 摩尔折射率: 108.6983 cm^3
• 极化性: 36.86358 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