1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 753974
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(C(=O)N2CCN(Cc3cnccc3)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H27N5O/c1-3-8-24-16(2)18(14-21-24)19(25)23-10-5-9-22(11-12-23)15-17-6-4-7-20-13-17/h4,6-7,13-14H,3,5,8-12,15H2,1-2H3
• InChIKey: SMEZQWOUSFASGZ-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-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(5-methyl-1-propylpyrazole-4-carbonyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-[(5-methyl-1-propyl-1H-pyrazol-4-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): -0.52144396
• LogD (pH = 7.4): 0.97491854
• Log P: 1.19187
• 摩尔折射率: 111.6267 cm^3
• 极化性: 37.72085 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