4-({4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 793490
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(c(CN2CCC(c3cc(n[nH]3)C(C)C)CC2)c[nH]n1)C(=O)O
• Canonical SMILES: CC(c1n[nH]c(c1)C1CCN(CC1)Cc1c[nH]nc1C(=O)O)C
• InChI: InChI=1S/C16H23N5O2/c1-10(2)13-7-14(19-18-13)11-3-5-21(6-4-11)9-12-8-17-20-15(12)16(22)23/h7-8,10-11H,3-6,9H2,1-2H3,(H,17,20)(H,18,19)(H,22,23)
• InChIKey: SVUJBRQCFQSTLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.538555
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.67703193
• LogD (pH = 7.4): -0.7172031
• Log P: -0.6770822
• 摩尔折射率: 89.3927 cm^3
• 极化性: 33.11395 Å^3
• 极化表面积: 97.9 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: 5
• 质子供体: 3
• Log P: 0.85
• LOG S: -2.24
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 5