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

• ChemBase编号: 335303
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1nocc1)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1ccon1)C)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C21H27N5O3/c1-4-26-19-8-7-16(24(2)13-15-9-11-29-23-15)12-18(19)20(22-26)21(27)25(3)14-17-6-5-10-28-17/h5-6,9-11,16H,4,7-8,12-14H2,1-3H3
• InChIKey: AUDRGERALYRABF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-2-ylmethyl)-N-methyl-5-[methyl(1,2-oxazol-3-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-(furan-2-ylmethyl)-N-methyl-5-[methyl(1,2-oxazol-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-N-(2-furylmethyl)-5-[(3-isoxazolylmethyl)(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): 0.12432579
• LogD (pH = 7.4): 1.675658
• Log P: 1.9353427
• 摩尔折射率: 121.6557 cm^3
• 极化性: 41.02774 Å^3
• 极化表面积: 80.54 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: 7
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.79
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 6