4-(1H-imidazol-1-ylmethyl)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-ol

• ChemBase编号: 357009
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(C(=O)N2CCC(CC2)(Cn2cncc2)O)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC(CC1)(O)Cn1cncc1)C
• InChI: InChI=1S/C17H25N5O2/c1-3-7-22-11-15(14(2)19-22)16(23)21-8-4-17(24,5-9-21)12-20-10-6-18-13-20/h6,10-11,13,24H,3-5,7-9,12H2,1-2H3
• InChIKey: NNAQDHXUSFZXNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.251577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67184824
• LogD (pH = 7.4): -0.20722501
• Log P: -0.14144596
• 摩尔折射率: 103.2517 cm^3
• 极化性: 34.48424 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: -0.26
• LOG S: -2.71
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5