1-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 705462
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)CCn2ncnc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)CN1CCCC1)CCn1cncn1
• InChI: InChI=1S/C18H28N8O/c1-23-16(12-24-7-2-3-8-24)21-22-18(23)15-5-4-9-25(11-15)17(27)6-10-26-14-19-13-20-26/h13-15H,2-12H2,1H3
• InChIKey: PCLIEFPXNLQKMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3456626
• LogD (pH = 7.4): -0.967734
• Log P: -0.8162188
• 摩尔折射率: 116.0964 cm^3
• 极化性: 38.798485 Å^3
• 极化表面积: 84.97 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: 6
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.89
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 6