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

• ChemBase编号: 701856
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C18H29N5O/c1-4-8-23-14(2)16(12-20-23)13-22-9-5-15(6-10-22)17(24)18-19-7-11-21(18)3/h7,11-12,15,17,24H,4-6,8-10,13H2,1-3H3
• InChIKey: FBKXEDNVLHPTTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.328709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4665492
• LogD (pH = 7.4): 0.55523515
• Log P: 1.3148565
• 摩尔折射率: 108.0051 cm^3
• 极化性: 36.813717 Å^3
• 极化表面积: 59.11 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: 1
• Log P: 1.0
• LOG S: -1.46
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 6