1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 822634
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C19H27N5/c1-15-12-20-7-6-18(15)24-9-3-8-23(10-11-24)14-17-13-21-22(2)19(17)16-4-5-16/h6-7,12-13,16H,3-5,8-11,14H2,1-2H3
• InChIKey: CDNHUFRZMYSGCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7145427
• LogD (pH = 7.4): 0.11012219
• Log P: 2.0597818
• 摩尔折射率: 110.1455 cm^3
• 极化性: 37.055042 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 2.05
• LOG S: -2.32
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4