[1-(5-amino-4-chloro-1H-pyrazole-3-carbonyl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 677539
• 分子式: C14H19ClN6O2
• 平均质量: 338.79266
• 单一同位素质量: 338.12580156
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1Cl)N)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C14H19ClN6O2/c1-20-7-4-17-13(20)11(22)8-2-5-21(6-3-8)14(23)10-9(15)12(16)19-18-10/h4,7-8,11,22H,2-3,5-6H2,1H3,(H3,16,18,19)
• InChIKey: YHIAZXCIHFSDPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.300559
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6437625
• LogD (pH = 7.4): -0.28941697
• Log P: -0.28085548
• 摩尔折射率: 87.0824 cm^3
• 极化性: 32.27671 Å^3
• 极化表面积: 113.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.36
• LOG S: -2.67
• 极化表面积: 113.06 Å^2
• 可自由旋转的化学键: 3