1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 771358
• 分子式: C19H27ClN8
• 平均质量: 402.92428
• 单一同位素质量: 402.20472058
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC(c2n(c(nn2)Cn2nccc2)C)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC(CC1)c1nnc(n1C)Cn1cccn1)Cl)C
• InChI: InChI=1S/C19H27ClN8/c1-4-16-15(18(20)26(3)24-16)12-27-10-6-14(7-11-27)19-23-22-17(25(19)2)13-28-9-5-8-21-28/h5,8-9,14H,4,6-7,10-13H2,1-3H3
• InChIKey: HRMHPWLRNNMYKY-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-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8346743
• LogD (pH = 7.4): 0.8416565
• Log P: 1.2564849
• 摩尔折射率: 134.676 cm^3
• 极化性: 41.659496 Å^3
• 极化表面积: 69.59 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: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.49
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 6