4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 558458
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCC(=O)NCC3)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H25N5O2/c1-21-8-9-22(11-17(21)5-4-15(23)18-7-6-17)16(24)14-10-13(19-20-14)12-2-3-12/h10,12H,2-9,11H2,1H3,(H,18,23)(H,19,20)
• InChIKey: CBPPMDFZOIOMNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.689757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6894178
• LogD (pH = 7.4): -0.9710641
• Log P: -0.55742466
• 摩尔折射率: 91.2496 cm^3
• 极化性: 34.423172 Å^3
• 极化表面积: 81.33 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: 2
• Log P: -1.4
• LOG S: -1.73
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2