1-ethyl-N-(furan-3-ylmethyl)-5-[(2-methoxyethyl)(methyl)amino]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 528576
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(CCOC)C)C(=O)N(Cc1cocc1)C
• Canonical SMILES: COCCN(C1CCc2c(C1)c(nn2CC)C(=O)N(Cc1ccoc1)C)C
• InChI: InChI=1S/C20H30N4O3/c1-5-24-18-7-6-16(22(2)9-11-26-4)12-17(18)19(21-24)20(25)23(3)13-15-8-10-27-14-15/h8,10,14,16H,5-7,9,11-13H2,1-4H3
• InChIKey: SRELUFCQFZDLKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-3-ylmethyl)-5-[(2-methoxyethyl)(methyl)amino]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-(furan-3-ylmethyl)-5-[(2-methoxyethyl)(methyl)amino]-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-N-(3-furylmethyl)-5-[(2-methoxyethyl)(methyl)amino]-N-methyl-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): -1.1424118
• LogD (pH = 7.4): 0.59282583
• Log P: 1.7978756
• 摩尔折射率: 117.2893 cm^3
• 极化性: 39.80575 Å^3
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.28
• LOG S: -1.8
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 6