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

• ChemBase编号: 342572
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)n[nH]c(c1)Cn1c(ncc1)C(C)C
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C20H29N5O3/c1-4-28-18(26)12-16-7-5-6-9-25(16)20(27)17-11-15(22-23-17)13-24-10-8-21-19(24)14(2)3/h8,10-11,14,16H,4-7,9,12-13H2,1-3H3,(H,22,23)
• InChIKey: TXFFADJGWRCTBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.505374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2436891
• LogD (pH = 7.4): 2.056919
• Log P: 2.205371
• 摩尔折射率: 106.3428 cm^3
• 极化性: 40.247307 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.32
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 5