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

• ChemBase编号: 472191
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c12c(nn(c1CCC(C2)N(CCOC)C)C)C(=O)NCc1oc(cc1)C
• Canonical SMILES: COCCN(C1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(o1)C)C
• InChI: InChI=1S/C19H28N4O3/c1-13-5-7-15(26-13)12-20-19(24)18-16-11-14(22(2)9-10-25-4)6-8-17(16)23(3)21-18/h5,7,14H,6,8-12H2,1-4H3,(H,20,24)
• InChIKey: OHFLUQHPMLUXOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methoxyethyl)(methyl)amino]-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(2-methoxyethyl)(methyl)amino]-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(2-methoxyethyl)(methyl)amino]-1-methyl-N-[(5-methyl-2-furyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.088216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6057612
• LogD (pH = 7.4): 0.12877391
• Log P: 1.336954
• 摩尔折射率: 112.6712 cm^3
• 极化性: 37.89679 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -4.01
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6