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

• ChemBase编号: 353340
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)cc(n[nH]1)C1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C19H30N4O/c1-13(2)18-12-23(9-3-8-22(18)11-14-4-5-14)19(24)17-10-16(20-21-17)15-6-7-15/h10,13-15,18H,3-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: VPDONICURJWLRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.27
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.95

JChem

• 摩尔折射率: 96.7573 cm^3
• 极化性: 36.85905 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.943217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.95091844
• LogD (pH = 7.4): 0.42504066
• Log P: 1.8092134