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

• ChemBase编号: 522800
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C19H27N5O2/c1-13-16(17(22-21-13)14-5-6-14)19(25)24-8-3-4-15(12-24)18-20-7-9-23(18)10-11-26-2/h7,9,14-15H,3-6,8,10-12H2,1-2H3,(H,21,22)
• InChIKey: CMWKQJUYRNPZII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.859164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27792707
• LogD (pH = 7.4): 0.9091862
• Log P: 0.93702793
• 摩尔折射率: 100.5297 cm^3
• 极化性: 37.504745 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.38
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6