2-{[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amino]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 785777
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1c(C(=O)O)cccn1)C(C)C
• Canonical SMILES: CC(N(Cc1c(C)nn(c1C)C)Cc1ncccc1C(=O)O)C
• InChI: InChI=1S/C17H24N4O2/c1-11(2)21(9-15-12(3)19-20(5)13(15)4)10-16-14(17(22)23)7-6-8-18-16/h6-8,11H,9-10H2,1-5H3,(H,22,23)
• InChIKey: YIDQJCJPKGFJBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amino]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-({isopropyl[(trimethylpyrazol-4-yl)methyl]amino}methyl)pyridine-3-carboxylic acid
• 别名: 2-({isopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.2985363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9903397
• LogD (pH = 7.4): -1.2744108
• Log P: -0.9911915
• 摩尔折射率: 101.6024 cm^3
• 极化性: 34.1758 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.78
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6