4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 568170
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C)C(C)C
• InChI: InChI=1S/C20H33N5O2/c1-6-25-17(13-16(21-25)15(2)3)19(27)24-12-11-23(5)20(14-24)8-7-18(26)22(4)10-9-20/h13,15H,6-12,14H2,1-5H3
• InChIKey: VLUZINXISKTLDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3582158
• LogD (pH = 7.4): 0.31092086
• Log P: 0.7139566
• 摩尔折射率: 117.9131 cm^3
• 极化性: 40.57196 Å^3
• 极化表面积: 61.68 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: 0
• Log P: 0.33
• LOG S: -3.53
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3