1,4-dimethyl-9-(3-propyl-1H-pyrazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 509197
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(C(=O)N2CCC3(N(CCN(C3)C)C)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C17H29N5O/c1-4-5-14-12-15(19-18-14)16(23)22-8-6-17(7-9-22)13-20(2)10-11-21(17)3/h12H,4-11,13H2,1-3H3,(H,18,19)
• InChIKey: GANWUTBLAZGPPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-9-(3-propyl-1H-pyrazole-5-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,4-dimethyl-9-(5-propyl-2H-pyrazole-3-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,4-dimethyl-9-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 9.83521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6259923
• LogD (pH = 7.4): -1.0230229
• Log P: 0.21008585
• 摩尔折射率: 93.7049 cm^3
• 极化性: 35.432987 Å^3
• 极化表面积: 55.47 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: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.74
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3