1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-cyclopentyl-1,4-diazepane

• ChemBase编号: 438404
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(C(=O)N2CCN(C3CCCC3)CCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H32N4O/c25-20(18-15-21-22-19(18)16-7-2-1-3-8-16)24-12-6-11-23(13-14-24)17-9-4-5-10-17/h15-17H,1-14H2,(H,21,22)
• InChIKey: SFLVOGWYABSPQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-cyclopentyl-1,4-diazepane
• IUPAC传统名: 1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-cyclopentyl-1,4-diazepane
• 别名: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4-cyclopentyl-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 11.196415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.024490189
• LogD (pH = 7.4): 1.7152526
• Log P: 3.0820758
• 摩尔折射率: 101.7396 cm^3
• 极化性: 38.69869 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.5
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3