1-methyl-3-(piperidine-1-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 661866
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1sccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCc1cccs1)CC2)C)N1CCCCC1
• InChI: InChI=1S/C20H28N4OS/c1-23-18-8-7-15(21-10-9-16-6-5-13-26-16)14-17(18)19(22-23)20(25)24-11-3-2-4-12-24/h5-6,13,15,21H,2-4,7-12,14H2,1H3
• InChIKey: WHFFHDMPOFACIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(piperidine-1-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-3-(piperidine-1-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-methyl-3-(1-piperidinylcarbonyl)-N-[2-(2-thienyl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1867555
• LogD (pH = 7.4): 0.69654536
• Log P: 3.0166583
• 摩尔折射率: 117.5864 cm^3
• 极化性: 40.08003 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.89
• LOG S: -5.24
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5