7-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 535339
• 分子式: C13H21ClN4
• 平均质量: 268.78564
• 单一同位素质量: 268.14547437
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC2(CNCC2)CCC1
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN1CCCC2(C1)CNCC2
• InChI: InChI=1S/C13H21ClN4/c1-10-12(14)11(17-16-10)7-18-6-2-3-13(9-18)4-5-15-8-13/h15H,2-9H2,1H3,(H,16,17)
• InChIKey: GKJVDHFCFQKPNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 13.74468
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6921668
• LogD (pH = 7.4): -2.1147914
• Log P: 1.0389769
• 摩尔折射率: 75.0488 cm^3
• 极化性: 28.969038 Å^3
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.62
• LOG S: -1.54
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 2