1-ethyl-3-(piperidine-1-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 864589
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1nccs1)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1nccs1)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H27N5OS/c1-2-24-16-7-6-14(21-13-17-20-8-11-26-17)12-15(16)18(22-24)19(25)23-9-4-3-5-10-23/h8,11,14,21H,2-7,9-10,12-13H2,1H3
• InChIKey: BMOGRPOJOGORBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(piperidine-1-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-3-(piperidine-1-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-3-(1-piperidinylcarbonyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24230126
• LogD (pH = 7.4): 1.4415396
• Log P: 1.903883
• 摩尔折射率: 115.1151 cm^3
• 极化性: 39.300343 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -4.5
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4