1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 610082
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H27N5O/c1-3-9-24-16(2)18(14-21-24)19(25)23-11-6-10-22(12-13-23)15-17-7-4-5-8-20-17/h4-5,7-8,14H,3,6,9-13,15H2,1-2H3
• InChIKey: GBWVCGGEGRODAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(5-methyl-1-propylpyrazole-4-carbonyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane
• 别名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-(2-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27817845
• LogD (pH = 7.4): 1.2270975
• Log P: 1.2733419
• 摩尔折射率: 111.1045 cm^3
• 极化性: 37.721687 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -0.91
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5