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

• ChemBase编号: 541652
• 分子式: C23H25N5O2S
• 平均质量: 435.5419
• 单一同位素质量: 435.17289607
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCc1nc3c(s1)cccc3)CC2)C)Cc1ccco1
• InChI: InChI=1S/C23H25N5O2S/c1-27(14-16-6-5-11-30-16)23(29)22-17-12-15(9-10-19(17)28(2)26-22)24-13-21-25-18-7-3-4-8-20(18)31-21/h3-8,11,15,24H,9-10,12-14H2,1-2H3
• InChIKey: OSOBBQZTXPOSSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1,3-benzothiazol-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(1,3-benzothiazol-2-ylmethyl)amino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(1,3-benzothiazol-2-ylmethyl)amino]-N-(2-furylmethyl)-N,1-dimethyl-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: 1
• LogD (pH = 5.5): 0.49654442
• LogD (pH = 7.4): 2.230708
• Log P: 2.9628618
• 摩尔折射率: 131.0903 cm^3
• 极化性: 46.618073 Å^3
• 极化表面积: 76.19 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: 1
• Log P: 2.44
• LOG S: -5.04
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6