1'-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 495341
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1[nH]nc(c1)C1CC1)nc[nH]2
• InChI: InChI=1S/C20H28N6O/c1-2-8-26-9-5-15-18(22-13-21-15)20(26)6-10-25(11-7-20)19(27)17-12-16(23-24-17)14-3-4-14/h12-14H,2-11H2,1H3,(H,21,22)(H,23,24)
• InChIKey: VEYRWXBBOYWSBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 9.696703
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3080301
• LogD (pH = 7.4): 0.23892441
• Log P: 0.8363195
• 摩尔折射率: 105.5916 cm^3
• 极化性: 39.5147 Å^3
• 极化表面积: 80.91 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: 0.62
• LOG S: -2.42
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4