N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-4-(oxolane-2-carbonyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 382233
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)N1CCN(C(=O)C2OCCC2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)N1CCCN(CC1)C(=O)C1CCCO1)C
• InChI: InChI=1S/C18H29N5O3/c1-4-23-14(3)16(13(2)20-23)19-18(25)22-9-6-8-21(10-11-22)17(24)15-7-5-12-26-15/h15H,4-12H2,1-3H3,(H,19,25)
• InChIKey: AMPSSCNFVWODJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-4-(oxolane-2-carbonyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-4-(oxolane-2-carbonyl)-1,4-diazepane-1-carboxamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.305214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.017279891
• LogD (pH = 7.4): 0.017908152
• Log P: 0.017968154
• 摩尔折射率: 111.7107 cm^3
• 极化性: 37.359856 Å^3
• 极化表面积: 79.7 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.25
• 极化表面积: 79.7 Å^2