N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)cycloheptanecarboxamide

• ChemBase编号: 387042
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1([nH]nc(c1)C)CN1CC(CNC(=O)C2CCCCCC2)CC1
• Canonical SMILES: O=C(C1CCCCCC1)NCC1CCN(C1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C18H30N4O/c1-14-10-17(21-20-14)13-22-9-8-15(12-22)11-19-18(23)16-6-4-2-3-5-7-16/h10,15-16H,2-9,11-13H2,1H3,(H,19,23)(H,20,21)
• InChIKey: IDBGRGHGCBBTLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)cycloheptanecarboxamide
• IUPAC传统名: N-({1-[(5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)cycloheptanecarboxamide
• 别名: N-({1-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)cycloheptanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.585257
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.41955385
• LogD (pH = 7.4): 1.3241352
• Log P: 1.915882
• 摩尔折射率: 93.5041 cm^3
• 极化性: 35.953083 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.23
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5