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

• ChemBase编号: 512689
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(Cc2cn(nc2)CC)CCC1)C
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H31N7/c1-3-26-13-16(11-20-26)12-25-10-6-7-17(14-25)19-22-21-18(23(19)2)15-24-8-4-5-9-24/h11,13,17H,3-10,12,14-15H2,1-2H3
• InChIKey: NIZPPWVESNHMDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[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): -3.3861713
• LogD (pH = 7.4): -0.2197624
• Log P: 0.81310004
• 摩尔折射率: 117.814 cm^3
• 极化性: 39.797554 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: 0.93
• LOG S: -1.59
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 6