4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 363549
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC(CC1)c1nccn1CCOC)C
• InChI: InChI=1S/C19H29N5O2/c1-4-5-16-14-17(22(2)21-16)19(25)24-9-6-15(7-10-24)18-20-8-11-23(18)12-13-26-3/h8,11,14-15H,4-7,9-10,12-13H2,1-3H3
• InChIKey: VWFPMBDPWJDTFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[1-(2-methoxyethyl)imidazol-2-yl]-1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidine
• 别名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.67406785
• LogD (pH = 7.4): 1.3170711
• Log P: 1.3465716
• 摩尔折射率: 112.662 cm^3
• 极化性: 38.22503 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.14
• LOG S: -3.01
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7