4-({2-[1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 666188
• 分子式: C19H21ClN6O
• 平均质量: 384.86264
• 单一同位素质量: 384.146537
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N1CCC(c2n(ccn2)Cc2ccncc2)CC1
• Canonical SMILES: Cn1cc(c(n1)C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1)Cl
• InChI: InChI=1S/C19H21ClN6O/c1-24-13-16(20)17(23-24)19(27)25-9-4-15(5-10-25)18-22-8-11-26(18)12-14-2-6-21-7-3-14/h2-3,6-8,11,13,15H,4-5,9-10,12H2,1H3
• InChIKey: HEELBIGXZIYZGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-[(2-{1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.76408815
• LogD (pH = 7.4): 1.6604797
• Log P: 1.693767
• 摩尔折射率: 114.8101 cm^3
• 极化性: 39.033802 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 0.07
• LOG S: -2.08
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4