9-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 428108
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC2(CC1)NCCNC2=O)CC(C)C
• InChI: InChI=1S/C18H29N5O2/c1-4-23-15(12-14(21-23)11-13(2)3)16(24)22-9-5-18(6-10-22)17(25)19-7-8-20-18/h12-13,20H,4-11H2,1-3H3,(H,19,25)
• InChIKey: VRDCMZMPQKZLNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.558365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5574764
• LogD (pH = 7.4): -0.07611191
• Log P: 0.13449831
• 摩尔折射率: 107.858 cm^3
• 极化性: 36.898853 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.72
• LOG S: -2.43
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4