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

• ChemBase编号: 605974
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)CC2CC2)C(C)C)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H30N4O2/c1-4-5-15-10-16(21-20-15)19(25)22-9-8-18(24)23(11-14-6-7-14)17(12-22)13(2)3/h10,13-14,17H,4-9,11-12H2,1-3H3,(H,20,21)
• InChIKey: CURXYFGPTSLNAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.767239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.040281
• LogD (pH = 7.4): 2.0386097
• Log P: 2.0404263
• 摩尔折射率: 98.1011 cm^3
• 极化性: 37.28539 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.94
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6