3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)propanamide

• ChemBase编号: 781449
• 分子式: C12H17N7O
• 平均质量: 275.30968
• 单一同位素质量: 275.1494582
• SMILES: n1nc([nH]n1)CNC(=O)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: O=C(NCc1nnn[nH]1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C12H17N7O/c20-12(13-7-11-16-18-19-17-11)6-5-10-8-3-1-2-4-9(8)14-15-10/h1-7H2,(H,13,20)(H,14,15)(H,16,17,18,19)
• InChIKey: SCXLLGRFMGTFTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)propanamide
• IUPAC传统名: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)propanamide
• 别名: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-(1H-tetrazol-5-ylmethyl)propanamide

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): -1.2810987
• LogD (pH = 7.4): -1.6827105
• Log P: -0.16550972
• 摩尔折射率: 75.663 cm^3
• 极化性: 26.936632 Å^3
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.1141543
• 质子受体: 5

Provided by Chembridge

• 质子供体: 3
• Log P: -0.13
• LOG S: -2.41
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5