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

• ChemBase编号: 323294
• 分子式: C22H32N4OS
• 平均质量: 400.58068
• 单一同位素质量: 400.22968266
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCc1sccc1)C(=O)N1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCCc1cccs1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C22H32N4OS/c1-16(2)15-26-20-8-7-17(23-10-9-18-6-5-13-28-18)14-19(20)21(24-26)22(27)25-11-3-4-12-25/h5-6,13,16-17,23H,3-4,7-12,14-15H2,1-2H3
• InChIKey: XAVRYPQQOAKXTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-(2-methylpropyl)-3-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-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): 0.61313516
• LogD (pH = 7.4): 1.4978851
• Log P: 3.816393
• 摩尔折射率: 126.7296 cm^3
• 极化性: 43.757954 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: 2.79
• LOG S: -5.53
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6