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

• ChemBase编号: 732563
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1ncsc1)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C)Cc1ncsc1
• InChI: InChI=1S/C20H25N5O2S/c1-23(10-14-12-28-13-21-14)15-6-7-18-17(9-15)19(22-25(18)3)20(26)24(2)11-16-5-4-8-27-16/h4-5,8,12-13,15H,6-7,9-11H2,1-3H3
• InChIKey: BCEOPBKLGGDZQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-[methyl(1,3-thiazol-4-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-[methyl(1,3-thiazol-4-ylmethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-furylmethyl)-N,1-dimethyl-5-[methyl(1,3-thiazol-4-ylmethyl)amino]-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): 0.1589543
• LogD (pH = 7.4): 1.6555297
• Log P: 1.872782
• 摩尔折射率: 120.6735 cm^3
• 极化性: 40.97939 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.93
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6