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

• ChemBase编号: 770814
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCNC1CCc2c(C1)c(nn2CC)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C18H26N4O2/c1-4-19-14-6-7-16-15(10-14)17(20-22(16)5-2)18(23)21(3)11-13-8-9-24-12-13/h8-9,12,14,19H,4-7,10-11H2,1-3H3
• InChIKey: YHXZSNAPWRAODG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-(ethylamino)-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-5-(ethylamino)-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-5-(ethylamino)-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): -1.3811216
• LogD (pH = 7.4): -0.46500003
• Log P: 1.8186111
• 摩尔折射率: 105.6997 cm^3
• 极化性: 35.41981 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: 1.07
• LOG S: -2.85
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 3