[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 388163
• 分子式: C23H34ClN5
• 平均质量: 416.00256
• 单一同位素质量: 415.25027379
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Cc1nn(c(c1CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)Cl)C
• InChI: InChI=1S/C23H34ClN5/c1-18-22(23(24)27(2)26-18)17-28(16-20-6-5-11-25-14-20)15-19-9-12-29(13-10-19)21-7-3-4-8-21/h5-6,11,14,19,21H,3-4,7-10,12-13,15-17H2,1-2H3
• InChIKey: ICPDETSRCNDUQG-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-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl][(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.887256
• LogD (pH = 7.4): 0.25226408
• Log P: 3.1418376
• 摩尔折射率: 132.0395 cm^3
• 极化性: 46.78735 Å^3
• 极化表面积: 37.19 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: 3.4
• LOG S: -3.14
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7