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

• ChemBase编号: 537641
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1CCCCCC1)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1CCCCCC1)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C23H34N4O2/c1-3-27-21-11-10-19(24-18-8-6-4-5-7-9-18)14-20(21)22(25-27)23(28)26(2)15-17-12-13-29-16-17/h12-13,16,18-19,24H,3-11,14-15H2,1-2H3
• InChIKey: DNYVQQVVGQDYGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cycloheptylamino)-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(cycloheptylamino)-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(cycloheptylamino)-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: 1
• LogD (pH = 5.5): 0.47922805
• LogD (pH = 7.4): 1.0548999
• Log P: 3.7056425
• 摩尔折射率: 126.5663 cm^3
• 极化性: 43.889805 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.5
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5