N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 530303
• 分子式: C22H39N5O2
• 平均质量: 405.57736
• 单一同位素质量: 405.31037551
• SMILES: c1(n(nc(c1)C)C)C(=O)N(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cc(nn1C)C)CC1CCCN1CC
• InChI: InChI=1S/C22H39N5O2/c1-5-26-10-6-7-20(26)17-27(22(28)21-15-18(2)23-24(21)3)16-19-8-11-25(12-9-19)13-14-29-4/h15,19-20H,5-14,16-17H2,1-4H3
• InChIKey: XHTNCFHUNLMTHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.9804454
• LogD (pH = 7.4): -1.5714256
• Log P: 1.0319179
• 摩尔折射率: 129.5937 cm^3
• 极化性: 45.253582 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.9
• LOG S: -1.16
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7