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

• ChemBase编号: 859244
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(Cc2c(n(nc2)C)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1cnn(c1C)C)CN1CCCC1
• InChI: InChI=1S/C19H31N7/c1-15-17(11-20-24(15)3)13-26-10-6-7-16(12-26)19-22-21-18(23(19)2)14-25-8-4-5-9-25/h11,16H,4-10,12-14H2,1-3H3
• InChIKey: PGBIKXMZTAGYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-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-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(1,5-dimethyl-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): -3.7770543
• LogD (pH = 7.4): -0.6342089
• Log P: 0.6558534
• 摩尔折射率: 118.2151 cm^3
• 极化性: 39.71917 Å^3
• 极化表面积: 55.01 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: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -1.53
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 5