1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 624393
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCN(CC1)Cc1cccnc1)CC(C)C
• InChI: InChI=1S/C21H31N5O/c1-4-26-20(14-19(23-26)13-17(2)3)21(27)25-10-6-9-24(11-12-25)16-18-7-5-8-22-15-18/h5,7-8,14-15,17H,4,6,9-13,16H2,1-3H3
• InChIKey: GOJJHFPNBNNFQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-(3-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): 0.24423781
• LogD (pH = 7.4): 1.7380816
• Log P: 1.9532812
• 摩尔折射率: 120.1985 cm^3
• 极化性: 41.403034 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.87
• LOG S: -1.34
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6