1'-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 639945
• 分子式: C20H31ClN6
• 平均质量: 390.95334
• 单一同位素质量: 390.2298727
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1c(CC)nn(c1Cl)C)nc[nH]2
• InChI: InChI=1S/C20H31ClN6/c1-4-9-27-10-6-17-18(23-14-22-17)20(27)7-11-26(12-8-20)13-15-16(5-2)24-25(3)19(15)21/h14H,4-13H2,1-3H3,(H,22,23)
• InChIKey: SQRKDYLMWMOLQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5852076
• LogD (pH = 7.4): 1.1096606
• Log P: 2.0464108
• 摩尔折射率: 122.6346 cm^3
• 极化性: 42.582355 Å^3
• 极化表面积: 52.98 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.06
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5