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

• ChemBase编号: 864657
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1CC2(CNCC2)CCC1
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)N1CCCC2(C1)CCNC2)C)C
• InChI: InChI=1S/C19H28N6O/c1-13-17(14(2)23(3)21-13)15-10-16(24(4)22-15)18(26)25-9-5-6-19(12-25)7-8-20-11-19/h10,20H,5-9,11-12H2,1-4H3
• InChIKey: MKRSYPHJZRRRMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-[(1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6651154
• LogD (pH = 7.4): -2.5173943
• Log P: 0.575701
• 摩尔折射率: 124.6064 cm^3
• 极化性: 39.58864 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.7
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 2