N-(furan-2-ylmethyl)-N,1-dimethyl-5-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 351925
• 分子式: C21H27N5O2S
• 平均质量: 413.53638
• 单一同位素质量: 413.18854613
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1nc(sc1)C)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C)Cc1csc(n1)C
• InChI: InChI=1S/C21H27N5O2S/c1-14-22-15(13-29-14)11-24(2)16-7-8-19-18(10-16)20(23-26(19)4)21(27)25(3)12-17-6-5-9-28-17/h5-6,9,13,16H,7-8,10-12H2,1-4H3
• InChIKey: BGOIAPNQMYLWIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-furylmethyl)-N,1-dimethyl-5-{methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 125.1142 cm^3
• 极化性: 42.734184 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12179734
• LogD (pH = 7.4): 1.7055165
• Log P: 1.9958467

Provided by Chembridge

• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.57