N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 694831
• 分子式: C12H13N7O
• 平均质量: 271.27792
• 单一同位素质量: 271.11815807
• SMILES: n1nn(cn1)CCC(=O)NCc1c2n(nc1)cccc2
• Canonical SMILES: O=C(CCn1cnnn1)NCc1cnn2c1cccc2
• InChI: InChI=1S/C12H13N7O/c20-12(4-6-18-9-14-16-17-18)13-7-10-8-15-19-5-2-1-3-11(10)19/h1-3,5,8-9H,4,6-7H2,(H,13,20)
• InChIKey: WVFPASBQCXYZRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.754638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26120573
• LogD (pH = 7.4): -0.26114923
• Log P: -0.2611485
• 摩尔折射率: 95.57 cm^3
• 极化性: 27.216272 Å^3
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.23
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 5