1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 680418
• 分子式: C18H28ClN5
• 平均质量: 349.90142
• 单一同位素质量: 349.2033236
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC(CC1)c1[nH]nc(c1)C(C)C)Cl)C
• InChI: InChI=1S/C18H28ClN5/c1-5-15-14(18(19)23(4)22-15)11-24-8-6-13(7-9-24)17-10-16(12(2)3)20-21-17/h10,12-13H,5-9,11H2,1-4H3,(H,20,21)
• InChIKey: HLIMUIATNWSRCE-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]-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(5-isopropyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-isopropyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.0339365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0525612
• LogD (pH = 7.4): 2.7732353
• Log P: 3.2857769
• 摩尔折射率: 111.7488 cm^3
• 极化性: 38.016567 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.4
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5