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

• ChemBase编号: 768679
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: c12c(nn(c1CCC(C2)N1CCCCCCC1)C)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCCCCCC1)C)NCc1cccs1
• InChI: InChI=1S/C21H30N4OS/c1-24-19-10-9-16(25-11-5-3-2-4-6-12-25)14-18(19)20(23-24)21(26)22-15-17-8-7-13-27-17/h7-8,13,16H,2-6,9-12,14-15H2,1H3,(H,22,26)
• InChIKey: CZNSBZRVSQEERS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.125911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4268767
• LogD (pH = 7.4): 1.805129
• Log P: 3.7765064
• 摩尔折射率: 122.321 cm^3
• 极化性: 41.99751 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.57
• LOG S: -5.66
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4