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

• ChemBase编号: 543546
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1n[nH]cc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1n[nH]cc1)nc[nH]2)C1CC1
• InChI: InChI=1S/C18H22N6O2/c25-16(12-1-2-12)24-8-4-13-15(20-11-19-13)18(24)5-9-23(10-6-18)17(26)14-3-7-21-22-14/h3,7,11-12H,1-2,4-6,8-10H2,(H,19,20)(H,21,22)
• InChIKey: XBGKXINRMXLIDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.317958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8129823
• LogD (pH = 7.4): -0.37103033
• Log P: -0.35842046
• 摩尔折射率: 95.7492 cm^3
• 极化性: 35.727085 Å^3
• 极化表面积: 97.98 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: -1.58
• LOG S: -1.75
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 2