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

• ChemBase编号: 651359
• 分子式: C18H25ClN6O
• 平均质量: 376.8837
• 单一同位素质量: 376.17783713
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1nn(c(c1Cl)C)C)nc[nH]2
• InChI: InChI=1S/C18H25ClN6O/c1-4-25-8-5-13-16(21-11-20-13)18(25)6-9-24(10-7-18)17(26)15-14(19)12(2)23(3)22-15/h11H,4-10H2,1-3H3,(H,20,21)
• InChIKey: JECPWUYIMHXUDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.95886433
• LogD (pH = 7.4): 0.49436927
• Log P: 0.918979
• 摩尔折射率: 113.9979 cm^3
• 极化性: 38.4311 Å^3
• 极化表面积: 70.05 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: 1
• Log P: 0.8
• LOG S: -2.63
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 2