N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 353347
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C18H22N6O/c1-23-15-9-4-2-7-13(15)17(21-23)18(25)19-11-6-12-24-16-10-5-3-8-14(16)20-22-24/h3,5,8,10H,2,4,6-7,9,11-12H2,1H3,(H,19,25)
• InChIKey: XZDFRVOQQCSDOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.31584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3910062
• LogD (pH = 7.4): 2.3910134
• Log P: 2.3910134
• 摩尔折射率: 118.2487 cm^3
• 极化性: 36.7791 Å^3
• 极化表面积: 77.63 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: 1.78
• LOG S: -3.19
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5