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

• ChemBase编号: 415983
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C19H27N5O/c1-3-23-13-10-20-18(23)14-8-11-24(12-9-14)19(25)17-15-6-4-5-7-16(15)22(2)21-17/h10,13-14H,3-9,11-12H2,1-2H3
• InChIKey: PPYAJRXMALBDQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4735681
• LogD (pH = 7.4): 2.1252766
• Log P: 2.1560774
• 摩尔折射率: 109.8119 cm^3
• 极化性: 36.718887 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.15
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3