1-methyl-5-(4-methylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 324800
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c12c(nn(c1CCC(C2)N1CCN(CC1)C)C)C(=O)NCc1sccc1
• Canonical SMILES: CN1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1
• InChI: InChI=1S/C19H27N5OS/c1-22-7-9-24(10-8-22)14-5-6-17-16(12-14)18(21-23(17)2)19(25)20-13-15-4-3-11-26-15/h3-4,11,14H,5-10,12-13H2,1-2H3,(H,20,25)
• InChIKey: NBZGXSYPRORBDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(4-methylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-5-(4-methylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-5-(4-methyl-1-piperazinyl)-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.0609875
• Log P: 1.8841225
• 摩尔折射率: 117.0271 cm^3
• 极化性: 39.849056 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.125901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7130755

Provided by Chembridge

• Log P: 1.31
• LOG S: -3.61
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1