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

• ChemBase编号: 372616
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCSC)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCSC)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H30N4OS/c1-3-10-23-17-8-7-15(20-9-13-25-2)14-16(17)18(21-23)19(24)22-11-5-4-6-12-22/h3,15,20H,1,4-14H2,2H3
• InChIKey: CDSLEGNKZCUTOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.5342372
• LogD (pH = 7.4): 0.6707235
• Log P: 2.6142616
• 摩尔折射率: 117.5071 cm^3
• 极化性: 40.330883 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
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 1.52
• LOG S: -4.79
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4