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

• ChemBase编号: 410867
• 分子式: C22H29N5OS
• 平均质量: 411.56356
• 单一同位素质量: 411.20928157
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1nc2c(s1)cccc2)C(=O)N(C)C)C
• InChI: InChI=1S/C22H29N5OS/c1-14(2)13-27-18-10-9-15(11-16(18)21(25-27)22(28)26(3)4)23-12-20-24-17-7-5-6-8-19(17)29-20/h5-8,14-15,23H,9-13H2,1-4H3
• InChIKey: LLMJSHIHFZKCEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1,3-benzothiazol-2-ylmethyl)amino]-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(1,3-benzothiazol-2-ylmethyl)amino]-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(1,3-benzothiazol-2-ylmethyl)amino]-1-isobutyl-N,N-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): 0.9574901
• LogD (pH = 7.4): 2.6916242
• Log P: 3.4224453
• 摩尔折射率: 127.831 cm^3
• 极化性: 45.68256 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.53
• LOG S: -5.28
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5