6-(cyclopropylmethoxy)-4-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase编号: 333057
• 分子式: C23H35N5O4
• 平均质量: 445.5551
• 单一同位素质量: 445.26890463
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCC2CC2)CCCN2C(=O)CCC2)n(nc(c1)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CC(OCC2CC2)CN(C(=O)C1)CCCN1CCCC1=O)C
• InChI: InChI=1S/C23H35N5O4/c1-3-28-20(12-17(2)24-28)23(31)27-14-19(32-16-18-7-8-18)13-26(22(30)15-27)11-5-10-25-9-4-6-21(25)29/h12,18-19H,3-11,13-16H2,1-2H3
• InChIKey: KQUQMQNUHXNXTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-4-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-4-(2-ethyl-5-methylpyrazole-3-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-4-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.433716
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6200947
• LogD (pH = 7.4): -0.6199856
• Log P: -0.61998415
• 摩尔折射率: 131.4887 cm^3
• 极化性: 45.803722 Å^3
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.67
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 8