5-(azocan-1-yl)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 358862
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCCCCCC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)N1CCCCCCC1)C)Cc1ccco1
• InChI: InChI=1S/C22H32N4O2/c1-24(16-18-9-8-14-28-18)22(27)21-19-15-17(10-11-20(19)25(2)23-21)26-12-6-4-3-5-7-13-26/h8-9,14,17H,3-7,10-13,15-16H2,1-2H3
• InChIKey: KUHZTCRYROHVDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azocan-1-yl)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(azocan-1-yl)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(1-azocanyl)-N-(2-furylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2018949
• LogD (pH = 7.4): 1.1767793
• Log P: 3.1475477
• 摩尔折射率: 122.7187 cm^3
• 极化性: 42.051018 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.7
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4