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

• ChemBase编号: 513633
• 分子式: C20H32N4OS
• 平均质量: 376.55928
• 单一同位素质量: 376.22968266
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCCSC)C(=O)N1CCCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCCSC)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H32N4OS/c1-3-11-24-18-9-8-16(21-10-7-14-26-2)15-17(18)19(22-24)20(25)23-12-5-4-6-13-23/h3,16,21H,1,4-15H2,2H3
• InChIKey: LHXADPBXSYEHKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(methylsulfanyl)propyl]-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[3-(methylsulfanyl)propyl]-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-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): -0.366877
• LogD (pH = 7.4): 0.5718726
• Log P: 2.830129
• 摩尔折射率: 122.2185 cm^3
• 极化性: 42.171967 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -5.21
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7