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

• ChemBase编号: 841615
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1cc(n[nH]1)C1CC1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1[nH]nc(c1)C1CC1)nc[nH]2
• InChI: InChI=1S/C20H26N6O2/c1-2-17(27)26-8-5-14-18(22-12-21-14)20(26)6-9-25(10-7-20)19(28)16-11-15(23-24-16)13-3-4-13/h11-13H,2-10H2,1H3,(H,21,22)(H,23,24)
• InChIKey: XEKRJYMSPBBBBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.686556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44703576
• LogD (pH = 7.4): -0.0066391355
• Log P: 0.0076363585
• 摩尔折射率: 105.2171 cm^3
• 极化性: 39.31108 Å^3
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.98
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3