{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 580152
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2n[nH]c(c2)C(C)(C)C)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H29N5O/c1-18(2,3)15-11-14(20-21-15)12-23-8-5-13(6-9-23)16(24)17-19-7-10-22(17)4/h7,10-11,13,16,24H,5-6,8-9,12H2,1-4H3,(H,20,21)
• InChIKey: IYDVZYPFSDGWIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.22861
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.092531234
• LogD (pH = 7.4): 1.5120945
• Log P: 1.6588181
• 摩尔折射率: 96.388 cm^3
• 极化性: 36.89357 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -1.74
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 5