3-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-2-methyl-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 563611
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(C(=O)N2C(CCn3cncc3)CCCC2)n(nc2c1CCCC2)C
• Canonical SMILES: O=C(c1n(C)nc2c1CCCC2)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C19H27N5O/c1-22-18(16-7-2-3-8-17(16)21-22)19(25)24-11-5-4-6-15(24)9-12-23-13-10-20-14-23/h10,13-15H,2-9,11-12H2,1H3
• InChIKey: JQDMLLLULMCZPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-2-methyl-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-{2-[2-(imidazol-1-yl)ethyl]piperidine-1-carbonyl}-2-methyl-4,5,6,7-tetrahydroindazole
• 别名: 3-({2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-methyl-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.29
• 极化表面积: 55.95 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2893876
• LogD (pH = 7.4): 1.7536336
• Log P: 1.8222895
• 摩尔折射率: 109.3872 cm^3
• 极化性: 36.79587 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4