4-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 685423
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(Cc2c(n[nH]c2)C(=O)O)CC1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H21N5O2/c1-11-3-2-4-14-15(11)21-17(20-14)12-5-7-23(8-6-12)10-13-9-19-22-16(13)18(24)25/h2-4,9,12H,5-8,10H2,1H3,(H,19,22)(H,20,21)(H,24,25)
• InChIKey: OCZJDLHGPHBDMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.798872
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8598819
• LogD (pH = 7.4): -0.29254672
• Log P: -0.30349195
• 摩尔折射率: 95.3609 cm^3
• 极化性: 36.910954 Å^3
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.58
• LOG S: -3.02
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4