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

• ChemBase编号: 547923
• 分子式: C26H29N5OS
• 平均质量: 459.60636
• 单一同位素质量: 459.20928157
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nc2c(s1)cccc2)C)CCc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N(Cc1nc2c(s1)cccc2)C)CCc1ccccc1
• InChI: InChI=1S/C26H29N5OS/c1-27-26(32)25-20-16-19(30(2)17-24-28-21-10-6-7-11-23(21)33-24)12-13-22(20)31(29-25)15-14-18-8-4-3-5-9-18/h3-11,19H,12-17H2,1-2H3,(H,27,32)
• InChIKey: LIKOQDCUBJADEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.186186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9728725
• LogD (pH = 7.4): 3.7242036
• Log P: 4.3506484
• 摩尔折射率: 143.8524 cm^3
• 极化性: 51.52257 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.54
• LOG S: -6.31
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7