N-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 662754
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(n(nc(c1)C)C(C1CC1)C)NC(=O)N1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Nc1cc(nn1C(C1CC1)C)C
• InChI: InChI=1S/C18H29N5O3/c1-13-11-16(23(20-13)14(2)15-5-6-15)19-18(25)22-8-4-7-21(9-10-22)17(24)12-26-3/h11,14-15H,4-10,12H2,1-3H3,(H,19,25)
• InChIKey: VNPCCDZIDSAXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• 别名: N-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-4-(methoxyacetyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.201649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12978697
• LogD (pH = 7.4): 0.13028146
• Log P: 0.13028842
• 摩尔折射率: 110.1402 cm^3
• 极化性: 37.435917 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.5
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5