1-(cyclopropylmethyl)-2-(propan-2-yl)-4-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4-diazepane

• ChemBase编号: 849820
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: C1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)(CC1)Cn1nccc1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)C1(CC1)Cn1cccn1)C
• InChI: InChI=1S/C20H32N4O/c1-16(2)18-14-23(11-4-10-22(18)13-17-5-6-17)19(25)20(7-8-20)15-24-12-3-9-21-24/h3,9,12,16-18H,4-8,10-11,13-15H2,1-2H3
• InChIKey: WOLBRBIOWWOZNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-2-(propan-2-yl)-4-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.98720574
• LogD (pH = 7.4): 0.33966833
• Log P: 2.383513
• 摩尔折射率: 110.9062 cm^3
• 极化性: 38.99071 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.88
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6