ethyl 5-({[3-(dimethylcarbamoyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}methyl)furan-2-carboxylate

• ChemBase编号: 640340
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1oc(C(=O)OCC)cc1)C(=O)N(C)C
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC1CCc2c(C1)c(nn2CC=C)C(=O)N(C)C
• InChI: InChI=1S/C21H28N4O4/c1-5-11-25-17-9-7-14(12-16(17)19(23-25)20(26)24(3)4)22-13-15-8-10-18(29-15)21(27)28-6-2/h5,8,10,14,22H,1,6-7,9,11-13H2,2-4H3
• InChIKey: ULTSEOPNPKJBFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[3-(dimethylcarbamoyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}methyl)furan-2-carboxylate
• IUPAC传统名: ethyl 5-({[3-(dimethylcarbamoyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-yl]amino}methyl)furan-2-carboxylate
• 别名: ethyl 5-[({1-allyl-3-[(dimethylamino)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-yl}amino)methyl]-2-furoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3890518
• LogD (pH = 7.4): 1.3434929
• Log P: 2.0365322
• 摩尔折射率: 121.8941 cm^3
• 极化性: 41.558308 Å^3
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.12
• LOG S: -4.84
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 7