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

• ChemBase编号: 602767
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1CCCCCC1)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NC1CCCCCC1)C)NCc1cccs1
• InChI: InChI=1S/C21H30N4OS/c1-25-19-11-10-16(23-15-7-4-2-3-5-8-15)13-18(19)20(24-25)21(26)22-14-17-9-6-12-27-17/h6,9,12,15-16,23H,2-5,7-8,10-11,13-14H2,1H3,(H,22,26)
• InChIKey: PAAJAOMCRWRUCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.12613
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.67130464
• LogD (pH = 7.4): 1.2454693
• Log P: 3.8977942
• 摩尔折射率: 121.2975 cm^3
• 极化性: 41.997517 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.21
• LOG S: -5.91
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5