N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]thiophene-3-carboxamide

• ChemBase编号: 551146
• 分子式: C17H16N4OS
• 平均质量: 324.40014
• 单一同位素质量: 324.10448215
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)c1cscc1
• Canonical SMILES: O=C(c1cscc1)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C17H16N4OS/c22-17(12-7-9-23-11-12)20-14-4-3-5-15-13(14)10-19-21(15)16-6-1-2-8-18-16/h1-2,6-11,14H,3-5H2,(H,20,22)
• InChIKey: FZXIAINYXSTQCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]thiophene-3-carboxamide
• IUPAC传统名: N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]thiophene-3-carboxamide
• 别名: N-[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.945413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.767851
• LogD (pH = 7.4): 2.767966
• Log P: 2.7679675
• 摩尔折射率: 90.4831 cm^3
• 极化性: 33.4985 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 3.01
• LOG S: -5.16
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3