9-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 677092
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCC2(CCC1)CCNCC2
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC2(CC1)CCNCC2)C(C)C
• InChI: InChI=1S/C19H32N4O/c1-4-23-17(14-16(21-23)15(2)3)18(24)22-12-5-6-19(9-13-22)7-10-20-11-8-19/h14-15,20H,4-13H2,1-3H3
• InChIKey: SCIDPMZRXRJTLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 9-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-3,9-diazaspiro[5.6]dodecane
• 别名: 9-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1381581
• LogD (pH = 7.4): -0.6649341
• Log P: 2.0928564
• 摩尔折射率: 109.2491 cm^3
• 极化性: 37.506096 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.69
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3