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

• ChemBase编号: 831509
• 分子式: C19H33ClN4
• 平均质量: 352.94512
• 单一同位素质量: 352.23937476
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CCc1nn(c(c1CN1CCCN(C(C1)C(C)C)CC1CC1)Cl)C
• InChI: InChI=1S/C19H33ClN4/c1-5-17-16(19(20)22(4)21-17)12-23-9-6-10-24(11-15-7-8-15)18(13-23)14(2)3/h14-15,18H,5-13H2,1-4H3
• InChIKey: LEEAWFXMCUXCMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-(cyclopropylmethyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(cyclopropylmethyl)-2-isopropyl-1,4-diazepane
• 别名: 4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-(cyclopropylmethyl)-2-isopropyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.09536213
• LogD (pH = 7.4): 0.56234705
• Log P: 3.4851909
• 摩尔折射率: 113.8003 cm^3
• 极化性: 39.93472 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 3.77
• LOG S: -3.98
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6