1-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 438699
• 分子式: C22H39N5O2
• 平均质量: 405.57736
• 单一同位素质量: 405.31037551
• SMILES: c1(C(=O)N(CC2N(CCC2)CC)CC2CCN(CC2)CCOC)cn(nc1)CC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cnn(c1)CC)CC1CCCN1CC
• InChI: InChI=1S/C22H39N5O2/c1-4-25-10-6-7-21(25)18-26(22(28)20-15-23-27(5-2)17-20)16-19-8-11-24(12-9-19)13-14-29-3/h15,17,19,21H,4-14,16,18H2,1-3H3
• InChIKey: JDPDJJZEPMLWOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}pyrazole-4-carboxamide
• 别名: 1-ethyl-N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.665574
• LogD (pH = 7.4): -1.2544067
• Log P: 1.3373547
• 摩尔折射率: 129.8733 cm^3
• 极化性: 45.33159 Å^3
• 极化表面积: 53.84 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: 2.15
• LOG S: -0.65
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7