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

• ChemBase编号: 620291
• 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)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1nn(c2c1CC(NCc1nc3c(s1)cccc3)CC2)C
• InChI: InChI=1S/C23H25N5O2S/c1-14-7-9-16(30-14)12-25-23(29)22-17-11-15(8-10-19(17)28(2)27-22)24-13-21-26-18-5-3-4-6-20(18)31-21/h3-7,9,15,24H,8,10-13H2,1-2H3,(H,25,29)
• InChIKey: JBMOHLPKBKUQDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1,3-benzothiazol-2-ylmethyl)amino]-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(1,3-benzothiazol-2-ylmethyl)amino]-1-methyl-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(1,3-benzothiazol-2-ylmethyl)amino]-1-methyl-N-[(5-methyl-2-furyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.088378
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47206742
• LogD (pH = 7.4): 2.2062385
• Log P: 2.9387472
• 摩尔折射率: 131.3433 cm^3
• 极化性: 46.54278 Å^3
• 极化表面积: 84.98 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: 2
• Log P: 3.62
• LOG S: -6.27
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 6