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

• ChemBase编号: 317702
• 分子式: C22H40ClN5O
• 平均质量: 426.0389
• 单一同位素质量: 425.29213861
• SMILES: c1(c(n(nc1C)C)Cl)CN(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1c(C)nn(c1Cl)C)CC1CCCN1CC
• InChI: InChI=1S/C22H40ClN5O/c1-5-28-10-6-7-20(28)16-27(17-21-18(2)24-25(3)22(21)23)15-19-8-11-26(12-9-19)13-14-29-4/h19-20H,5-17H2,1-4H3
• InChIKey: CLJUOKZSRRJZRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][(1-ethylpyrrolidin-2-yl)methyl]{[1-(2-methoxyethyl)piperidin-4-yl]methyl}amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl][(1-ethylpyrrolidin-2-yl)methyl]{[1-(2-methoxyethyl)piperidin-4-yl]methyl}amine
• 别名: 1-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.593676
• LogD (pH = 7.4): -1.6018724
• Log P: 2.0743766
• 摩尔折射率: 134.193 cm^3
• 极化性: 47.679527 Å^3
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.44
• LOG S: -0.55
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 8