3-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 688317
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(C(=O)N(C2CCN(CC2)C)Cc2ccncc2)[nH]nc(c1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1[nH]nc(c1)C)Cc1ccncc1
• InChI: InChI=1S/C17H23N5O/c1-13-11-16(20-19-13)17(23)22(12-14-3-7-18-8-4-14)15-5-9-21(2)10-6-15/h3-4,7-8,11,15H,5-6,9-10,12H2,1-2H3,(H,19,20)
• InChIKey: BSLNQAFQDFMKRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-methyl-N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.855808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7813318
• LogD (pH = 7.4): -0.92273235
• Log P: -0.0032649818
• 摩尔折射率: 90.993 cm^3
• 极化性: 34.119976 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: -0.33
• LOG S: -1.21
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4