5-(azepan-1-yl)-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 789653
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCCCCC1)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCCCCC1)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C22H32N4O2/c1-3-26-20-9-8-18(25-11-6-4-5-7-12-25)14-19(20)21(23-26)22(27)24(2)15-17-10-13-28-16-17/h10,13,16,18H,3-9,11-12,14-15H2,1-2H3
• InChIKey: CTERBGLPCQRHEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepan-1-yl)-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(azepan-1-yl)-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(1-azepanyl)-1-ethyl-N-(3-furylmethyl)-N-methyl-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): -0.12386643
• LogD (pH = 7.4): 1.4008073
• Log P: 3.139786
• 摩尔折射率: 122.9888 cm^3
• 极化性: 42.050095 Å^3
• 极化表面积: 54.51 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: 0
• Log P: 2.93
• LOG S: -3.42
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4