1-propyl-3-(pyrrolidine-1-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 569861
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1sccc1)C(=O)N1CCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1cccs1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H28N4OS/c1-2-9-24-18-8-7-15(21-14-16-6-5-12-26-16)13-17(18)19(22-24)20(25)23-10-3-4-11-23/h5-6,12,15,21H,2-4,7-11,13-14H2,1H3
• InChIKey: RAGPIKWMCXYXIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-propyl-3-(pyrrolidine-1-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-propyl-3-(pyrrolidine-1-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-propyl-3-(1-pyrrolidinylcarbonyl)-N-(2-thienylmethyl)-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): 0.09787437
• LogD (pH = 7.4): 1.5240815
• Log P: 3.1627588
• 摩尔折射率: 117.3926 cm^3
• 极化性: 40.15835 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.12
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4