N-cycloheptyl-3-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amino}propanamide

• ChemBase编号: 520655
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1[nH]c(cc1C)CC(NCCC(=O)NC1CCCCCC1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NCCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C17H30N4O/c1-13(11-16-12-14(2)20-21-16)18-10-9-17(22)19-15-7-5-3-4-6-8-15/h12-13,15,18H,3-11H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: FKCXBSGAGNHFOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-3-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amino}propanamide
• IUPAC传统名: N-cycloheptyl-3-{[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]amino}propanamide
• 别名: N-cycloheptyl-3-{[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 15.076196
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.4096925
• LogD (pH = 7.4): -0.19593433
• Log P: 1.7392534
• 摩尔折射率: 89.8647 cm^3
• 极化性: 34.76334 Å^3
• 极化表面积: 69.81 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: 3
• 质子供体: 3
• Log P: 2.11
• LOG S: -3.23
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7