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

• ChemBase编号: 680651
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)[nH]nc(c1)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C17H28N4O/c1-12(2)16-11-21(17(22)15-9-13(3)18-19-15)8-4-7-20(16)10-14-5-6-14/h9,12,14,16H,4-8,10-11H2,1-3H3,(H,18,19)
• InChIKey: PHYAHSSTVZMEFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.039997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.732022
• LogD (pH = 7.4): -0.3577876
• Log P: 1.1266094
• 摩尔折射率: 89.3581 cm^3
• 极化性: 33.905518 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.57
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4