1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-cyclohexyl-1,4-diazepane

• ChemBase编号: 572188
• 分子式: C19H26ClN5O
• 平均质量: 375.89564
• 单一同位素质量: 375.18258816
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1CCN(C2CCCCC2)CCC1
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C19H26ClN5O/c1-14-12-21-18-16(20)17(22-25(18)13-14)19(26)24-9-5-8-23(10-11-24)15-6-3-2-4-7-15/h12-13,15H,2-11H2,1H3
• InChIKey: ASNFZLOSSMVJDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-cyclohexyl-1,4-diazepane
• IUPAC传统名: 1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-cyclohexyl-1,4-diazepane
• 别名: 3-chloro-2-[(4-cyclohexyl-1,4-diazepan-1-yl)carbonyl]-6-methylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11329583
• LogD (pH = 7.4): 1.8089088
• Log P: 3.1606312
• 摩尔折射率: 114.0491 cm^3
• 极化性: 39.27397 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.73
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2