1-ethyl-N-[3-(methylsulfanyl)propyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 409774
• 分子式: C19H32N4OS
• 平均质量: 364.54858
• 单一同位素质量: 364.22968266
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCCSC)C(=O)N1CCCCC1
• Canonical SMILES: CSCCCNC1CCc2c(C1)c(nn2CC)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H32N4OS/c1-3-23-17-9-8-15(20-10-7-13-25-2)14-16(17)18(21-23)19(24)22-11-5-4-6-12-22/h15,20H,3-14H2,1-2H3
• InChIKey: HVFFJBRIERQZAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[3-(methylsulfanyl)propyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[3-(methylsulfanyl)propyl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-[3-(methylthio)propyl]-3-(1-piperidinylcarbonyl)-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): -0.7415367
• LogD (pH = 7.4): 0.1954549
• Log P: 2.455687
• 摩尔折射率: 117.8044 cm^3
• 极化性: 40.492916 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: 1.63
• LOG S: -5.01
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5