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

• ChemBase编号: 494475
• 分子式: C22H27N5OS
• 平均质量: 409.54768
• 单一同位素质量: 409.19363151
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1ncsc1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C)Cc1cscn1
• InChI: InChI=1S/C22H27N5OS/c1-25(13-17-14-29-15-23-17)18-9-10-20-19(11-18)21(24-27(20)3)22(28)26(2)12-16-7-5-4-6-8-16/h4-8,14-15,18H,9-13H2,1-3H3
• InChIKey: BVYBCZAYWQVIPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-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-benzyl-N,1-dimethyl-5-[methyl(1,3-thiazol-4-ylmethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-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): 1.0986859
• LogD (pH = 7.4): 2.5952742
• Log P: 2.8125355
• 摩尔折射率: 128.2826 cm^3
• 极化性: 44.073753 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 2.13
• LOG S: -3.8
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6