N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 864498
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C24H36N4O2/c1-18(2)21-15-22(27(4)25-21)24(29)26(3)16-19-9-8-13-28(17-19)14-12-20-10-6-7-11-23(20)30-5/h6-7,10-11,15,18-19H,8-9,12-14,16-17H2,1-5H3
• InChIKey: DDQMEILYBVEZBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,2-dimethylpyrazole-3-carboxamide
• 别名: 3-isopropyl-N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N,1-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21228226
• LogD (pH = 7.4): 1.8355782
• Log P: 3.3784184
• 摩尔折射率: 133.5047 cm^3
• 极化性: 46.58838 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.83
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6