[3-ethyl-1-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 831099
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)N1CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C19H29N5O2/c1-4-19(13-25)6-5-8-24(12-19)18(26)16-10-15(21-22-16)11-23-9-7-20-17(23)14(2)3/h7,9-10,14,25H,4-6,8,11-13H2,1-3H3,(H,21,22)
• InChIKey: KCYYSEDQRZMATH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-ethyl-1-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: (3-ethyl-1-{5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}piperidin-3-yl)methanol
• 别名: [3-ethyl-1-({5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 9.523191
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8729968
• LogD (pH = 7.4): 1.6863587
• Log P: 1.834677
• 摩尔折射率: 101.6163 cm^3
• 极化性: 38.236908 Å^3
• 极化表面积: 87.04 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: 2
• Log P: -0.5
• LOG S: -2.7
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6