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

• ChemBase编号: 471304
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: n1(c(nnc1C1CCN(Cc2cn(nc2)CC)CC1)CN1CCCC1)C
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H31N7/c1-3-26-14-16(12-20-26)13-25-10-6-17(7-11-25)19-22-21-18(23(19)2)15-24-8-4-5-9-24/h12,14,17H,3-11,13,15H2,1-2H3
• InChIKey: FMJQLDYFSZRUND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-[4-methyl-5-(pyrrolidin-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): -3.351096
• LogD (pH = 7.4): -0.18861808
• Log P: 0.6571926
• 摩尔折射率: 117.968 cm^3
• 极化性: 39.79785 Å^3
• 极化表面积: 55.01 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: 0.83
• LOG S: -1.51
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 6