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

• ChemBase编号: 479114
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)CCc1sccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccn1)CCc1cccs1
• InChI: InChI=1S/C19H20N4OS/c24-19(10-9-14-5-4-12-25-14)22-16-6-3-7-17-15(16)13-21-23(17)18-8-1-2-11-20-18/h1-2,4-5,8,11-13,16H,3,6-7,9-10H2,(H,22,24)
• InChIKey: SQEZRTJNVQDTLK-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]-3-(thiophen-2-yl)propanamide
• IUPAC传统名: N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(thiophen-2-yl)propanamide
• 别名: N-[1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-thienyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.11088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3250246
• LogD (pH = 7.4): 3.3251395
• Log P: 3.325141
• 摩尔折射率: 99.0736 cm^3
• 极化性: 37.37531 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -5.47
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5