1-cyclohexyl-3-cyclopropyl-5-[2-(trimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 474816
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: n1n(c(nc1C1CC1)CCn1nc(c(c1C)C)C)C1CCCCC1
• Canonical SMILES: Cc1nn(c(c1C)C)CCc1nc(nn1C1CCCCC1)C1CC1
• InChI: InChI=1S/C19H29N5/c1-13-14(2)21-23(15(13)3)12-11-18-20-19(16-9-10-16)22-24(18)17-7-5-4-6-8-17/h16-17H,4-12H2,1-3H3
• InChIKey: CHNDRLDHUXVTCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-cyclopropyl-5-[2-(trimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-3-cyclopropyl-5-[2-(trimethylpyrazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 1-cyclohexyl-3-cyclopropyl-5-[2-(3,4,5-trimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8766425
• LogD (pH = 7.4): 3.8796105
• Log P: 3.8796484
• 摩尔折射率: 119.4981 cm^3
• 极化性: 36.422626 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.42
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5