1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 474552
• 分子式: C18H26ClN5
• 平均质量: 347.88554
• 单一同位素质量: 347.18767354
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCN(CC1)c1ccnc(c1)C)Cl)C
• InChI: InChI=1S/C18H26ClN5/c1-4-17-16(18(19)22(3)21-17)13-23-8-5-9-24(11-10-23)15-6-7-20-14(2)12-15/h6-7,12H,4-5,8-11,13H2,1-3H3
• InChIKey: DKSKYQYEPARVBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(2-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): -1.3676186
• LogD (pH = 7.4): 0.514586
• Log P: 2.2053614
• 摩尔折射率: 111.377 cm^3
• 极化性: 37.843987 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: 2.89
• LOG S: -3.2
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4