3-(1-methyl-1H-pyrrol-2-yl)-N-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 688841
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(C(=O)N(Cc2cnccc2)C2CCNCC2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: O=C(N(C1CCNCC1)Cc1cccnc1)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C20H24N6O/c1-25-11-3-5-19(25)17-12-18(24-23-17)20(27)26(16-6-9-21-10-7-16)14-15-4-2-8-22-13-15/h2-5,8,11-13,16,21H,6-7,9-10,14H2,1H3,(H,23,24)
• InChIKey: DUZTWJSWWYJRCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.258354
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3880317
• LogD (pH = 7.4): -1.6093637
• Log P: -0.08104052
• 摩尔折射率: 105.404 cm^3
• 极化性: 40.930447 Å^3
• 极化表面积: 78.84 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: 4
• 质子供体: 2
• Log P: -0.13
• LOG S: -1.76
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5