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

• ChemBase编号: 420430
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)CCc1nc([nH]n1)N
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccn1)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C17H20N8O/c18-17-22-14(23-24-17)7-8-16(26)21-12-4-3-5-13-11(12)10-20-25(13)15-6-1-2-9-19-15/h1-2,6,9-10,12H,3-5,7-8H2,(H,21,26)(H3,18,22,23,24)
• InChIKey: UUDWSSIPAOOOCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.454675
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0389808
• LogD (pH = 7.4): 1.0350626
• Log P: 1.0711005
• 摩尔折射率: 98.674 cm^3
• 极化性: 35.823948 Å^3
• 极化表面积: 127.4 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: 3
• Log P: 1.07
• LOG S: -2.68
• 极化表面积: 127.4 Å^2
• 可自由旋转的化学键: 5