dimethyl[(4-methyl-5-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 481165
• 分子式: C19H33N7
• 平均质量: 359.51222
• 单一同位素质量: 359.27974409
• SMILES: n1(c(nnc1C1CCN(Cc2c(nn(c2)CCC)C)CC1)CN(C)C)C
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC(CC1)c1nnc(n1C)CN(C)C)C
• InChI: InChI=1S/C19H33N7/c1-6-9-26-13-17(15(2)22-26)12-25-10-7-16(8-11-25)19-21-20-18(24(19)5)14-23(3)4/h13,16H,6-12,14H2,1-5H3
• InChIKey: HSEUNMDJCVRRQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-methyl-5-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(4-methyl-5-{1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7991896
• LogD (pH = 7.4): -0.0016732623
• Log P: 0.9052877
• 摩尔折射率: 119.5425 cm^3
• 极化性: 40.44563 Å^3
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.78
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 7