5-propyl-1'-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 861581
• 分子式: C18H24N10O
• 平均质量: 396.44956
• 单一同位素质量: 396.21345544
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1c[nH]nc1n1cnnn1)nc[nH]2
• InChI: InChI=1S/C18H24N10O/c1-2-6-27-7-3-14-15(20-11-19-14)18(27)4-8-26(9-5-18)17(29)13-10-21-23-16(13)28-12-22-24-25-28/h10-12H,2-9H2,1H3,(H,19,20)(H,21,23)
• InChIKey: XZZIAELZYHCXHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.674866
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4128058
• LogD (pH = 7.4): -0.8792701
• Log P: -0.23974912
• 摩尔折射率: 110.9718 cm^3
• 极化性: 39.540554 Å^3
• 极化表面积: 124.51 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: 7
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.6
• 极化表面积: 124.51 Å^2
• 可自由旋转的化学键: 4