N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-4-(furan-3-carbonyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 817557
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)N1CCN(C(=O)c2cocc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)c1ccoc1)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C18H23N5O3/c1-21-16(11-15(20-21)13-3-4-13)19-18(25)23-7-2-6-22(8-9-23)17(24)14-5-10-26-12-14/h5,10-13H,2-4,6-9H2,1H3,(H,19,25)
• InChIKey: WKNJLMLHBTXMMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-4-(furan-3-carbonyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(5-cyclopropyl-2-methylpyrazol-3-yl)-4-(furan-3-carbonyl)-1,4-diazepane-1-carboxamide
• 别名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-4-(3-furoyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.238288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.88115793
• LogD (pH = 7.4): 0.88146925
• Log P: 0.88147384
• 摩尔折射率: 107.9091 cm^3
• 极化性: 35.64823 Å^3
• 极化表面积: 83.61 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: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.46
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 3