N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 378390
• 分子式: C23H39N5O2
• 平均质量: 417.58806
• 单一同位素质量: 417.31037551
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1n[nH]c2c1CCC2)CC1CCCN1CC
• InChI: InChI=1S/C23H39N5O2/c1-3-27-11-5-6-19(27)17-28(16-18-9-12-26(13-10-18)14-15-30-2)23(29)22-20-7-4-8-21(20)24-25-22/h18-19H,3-17H2,1-2H3,(H,24,25)
• InChIKey: IHLCRIUPUFAYOT-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}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.939901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9383163
• LogD (pH = 7.4): -0.5168982
• Log P: 2.0145001
• 摩尔折射率: 122.4494 cm^3
• 极化性: 46.37345 Å^3
• 极化表面积: 64.7 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.05
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 7