3-methyl-N-(2-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}ethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 840203
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1([nH]nc(c1)C)C(=O)NCCC1CN(Cc2n(ccn2)C)CCC1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCCC1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C17H26N6O/c1-13-10-15(21-20-13)17(24)19-6-5-14-4-3-8-23(11-14)12-16-18-7-9-22(16)2/h7,9-10,14H,3-6,8,11-12H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: HOACREUAMNZRTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(2-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}ethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-methyl-N-(2-{1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl}ethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-methyl-N-(2-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}ethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.879585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7649767
• LogD (pH = 7.4): -0.18813671
• Log P: 0.23793861
• 摩尔折射率: 94.8507 cm^3
• 极化性: 35.447273 Å^3
• 极化表面积: 78.84 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: 4
• 质子供体: 2
• Log P: -0.09
• LOG S: -2.84
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6