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

• ChemBase编号: 454031
• 分子式: C24H36ClN5
• 平均质量: 430.02914
• 单一同位素质量: 429.26592386
• SMILES: c1(c(n(nc1C)C)Cl)CN(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: Cc1nn(c(c1CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)Cl)C
• InChI: InChI=1S/C24H36ClN5/c1-19-23(24(25)28(2)27-19)18-29(15-20-8-6-12-26-14-20)16-21-9-7-13-30(17-21)22-10-4-3-5-11-22/h6,8,12,14,21-22H,3-5,7,9-11,13,15-18H2,1-2H3
• InChIKey: XYHOTFSTMHUBPB-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-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl][(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-N-[(1-cyclohexyl-3-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): -0.27888656
• LogD (pH = 7.4): 0.6237154
• Log P: 3.627963
• 摩尔折射率: 136.5417 cm^3
• 极化性: 48.630135 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: 3.96
• LOG S: -3.1
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7