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

• ChemBase编号: 775549
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)(O)Cn1cncc1)C(C)C
• InChI: InChI=1S/C18H27N5O2/c1-4-23-16(11-15(20-23)14(2)3)17(24)22-8-5-18(25,6-9-22)12-21-10-7-19-13-21/h7,10-11,13-14,25H,4-6,8-9,12H2,1-3H3
• InChIKey: FHLQOXVHMTWIJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-(1H-imidazol-1-ylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.251575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.030782644
• LogD (pH = 7.4): 0.43377665
• Log P: 0.4995549
• 摩尔折射率: 107.8066 cm^3
• 极化性: 36.319584 Å^3
• 极化表面积: 76.18 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: 1
• Log P: -0.53
• LOG S: -2.58
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5