methyl 4-{[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 537750
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN(C1CCN(CC1)C)Cc1cnccc1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN(C1CCN(CC1)C)Cc1cccnc1
• InChI: InChI=1S/C18H25N5O2/c1-22-8-5-16(6-9-22)23(12-14-4-3-7-19-10-14)13-15-11-20-21-17(15)18(24)25-2/h3-4,7,10-11,16H,5-6,8-9,12-13H2,1-2H3,(H,20,21)
• InChIKey: OBYXCKQFOXRIKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]methyl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[(1-methyl-4-piperidinyl)(3-pyridinylmethyl)amino]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.014376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5767047
• LogD (pH = 7.4): -0.6693195
• Log P: 0.5976425
• 摩尔折射率: 97.8482 cm^3
• 极化性: 37.319263 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -0.1
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7