1-{pyrazolo[1,5-a]pyridine-3-carbonyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 651759
• 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(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H21N5O/c25-19(17-14-21-24-10-2-1-6-18(17)24)23-9-4-8-22(11-12-23)15-16-5-3-7-20-13-16/h1-3,5-7,10,13-14H,4,8-9,11-12,15H2
• InChIKey: GVSMJDWCXAFTNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{pyrazolo[1,5-a]pyridine-3-carbonyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{pyrazolo[1,5-a]pyridine-3-carbonyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 3-{[4-(3-pyridinylmethyl)-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): -0.58332175
• LogD (pH = 7.4): 0.9612817
• Log P: 1.2150555
• 摩尔折射率: 108.2209 cm^3
• 极化性: 37.329872 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 0.18
• LOG S: -1.81
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3