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

• ChemBase编号: 765800
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCCc1sccc1)C(=O)N1CCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCCc1cccs1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H30N4OS/c1-2-11-25-19-8-7-16(22-10-9-17-6-5-14-27-17)15-18(19)20(23-25)21(26)24-12-3-4-13-24/h5-6,14,16,22H,2-4,7-13,15H2,1H3
• InChIKey: YRGIRNOKWAQPIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-propyl-3-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-propyl-3-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-propyl-3-(1-pyrrolidinylcarbonyl)-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): 0.24815145
• LogD (pH = 7.4): 1.1328008
• Log P: 3.45142
• 摩尔折射率: 122.258 cm^3
• 极化性: 41.918606 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -5.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5