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

• ChemBase编号: 846989
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCOCC1)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCOCC1)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C20H28N4O3/c1-3-24-18-5-4-16(23-7-10-26-11-8-23)12-17(18)19(21-24)20(25)22(2)13-15-6-9-27-14-15/h6,9,14,16H,3-5,7-8,10-13H2,1-2H3
• InChIKey: SZCSMKCHJXAINW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-3-ylmethyl)-N-methyl-5-(morpholin-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-(furan-3-ylmethyl)-N-methyl-5-(morpholin-4-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-N-(3-furylmethyl)-N-methyl-5-(4-morpholinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5889871
• LogD (pH = 7.4): 1.5751987
• Log P: 1.6263506
• 摩尔折射率: 115.3203 cm^3
• 极化性: 39.085438 Å^3
• 极化表面积: 63.74 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: 6
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.6
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 4