N-(1-methyl-1H-indazol-3-yl)-2-[5-(1-phenylcyclopropyl)-2H-1,2,3,4-tetrazol-2-yl]acetamide

• ChemBase编号: 546673
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(nn(nn1)CC(=O)Nc1nn(c2c1cccc2)C)C1(CC1)c1ccccc1
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1nnc(n1)C1(CC1)c1ccccc1
• InChI: InChI=1S/C20H19N7O/c1-26-16-10-6-5-9-15(16)18(23-26)21-17(28)13-27-24-19(22-25-27)20(11-12-20)14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,21,23,28)
• InChIKey: OFOOILSUHZWUOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-indazol-3-yl)-2-[5-(1-phenylcyclopropyl)-2H-1,2,3,4-tetrazol-2-yl]acetamide
• IUPAC传统名: N-(1-methylindazol-3-yl)-2-[5-(1-phenylcyclopropyl)-1,2,3,4-tetrazol-2-yl]acetamide
• 别名: N-(1-methyl-1H-indazol-3-yl)-2-[5-(1-phenylcyclopropyl)-2H-tetrazol-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.105676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.885855
• LogD (pH = 7.4): 3.885775
• Log P: 3.8858578
• 摩尔折射率: 140.2456 cm^3
• 极化性: 40.23624 Å^3
• 极化表面积: 90.52 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: 2.71
• LOG S: -4.24
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5