(1-methyl-1H-imidazol-2-yl)({1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl})methanol

• ChemBase编号: 568117
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C19H23N5O3/c1-12-3-4-16(27-12)14-11-15(22-21-14)19(26)24-8-5-13(6-9-24)17(25)18-20-7-10-23(18)2/h3-4,7,10-11,13,17,25H,5-6,8-9H2,1-2H3,(H,21,22)
• InChIKey: VDXZYZDPEPHCBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)({1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl})methanol
• IUPAC传统名: {1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• 别名: (1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 8.667451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3185886
• LogD (pH = 7.4): 0.6514409
• Log P: 0.68176925
• 摩尔折射率: 100.8782 cm^3
• 极化性: 38.693893 Å^3
• 极化表面积: 100.18 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: 5
• 质子供体: 2
• Log P: -0.21
• LOG S: -3.02
• 极化表面积: 100.18 Å^2
• 可自由旋转的化学键: 4