1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 852841
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)CC2CC2)C(C)C)cc(n[nH]1)C1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C19H28N4O2/c1-12(2)17-11-22(8-7-18(24)23(17)10-13-3-4-13)19(25)16-9-15(20-21-16)14-5-6-14/h9,12-14,17H,3-8,10-11H2,1-2H3,(H,20,21)
• InChIKey: DKTFEWBMECILCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 9.685671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6750003
• LogD (pH = 7.4): 1.6729279
• Log P: 1.6751179
• 摩尔折射率: 96.2724 cm^3
• 极化性: 36.56368 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.52
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5