4-(1H-imidazol-1-ylmethyl)-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-ol

• ChemBase编号: 492110
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C18H22N6O2/c1-22-7-2-3-16(22)14-11-15(21-20-14)17(25)24-8-4-18(26,5-9-24)12-23-10-6-19-13-23/h2-3,6-7,10-11,13,26H,4-5,8-9,12H2,1H3,(H,20,21)
• InChIKey: YMLKKENMMDQKDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 9.3492155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6295235
• LogD (pH = 7.4): -0.16970935
• Log P: -0.09918443
• 摩尔折射率: 98.3463 cm^3
• 极化性: 37.663902 Å^3
• 极化表面积: 91.97 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: 4
• 质子供体: 2
• Log P: -1.2
• LOG S: -2.07
• 极化表面积: 91.97 Å^2
• 可自由旋转的化学键: 4