N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-[2-(dimethylamino)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 554161
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C1(C(=O)N(Cc2n[nH]c3c2CCCCC3)C)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N(Cc1n[nH]c2c1CCCCC2)C)C
• InChI: InChI=1S/C19H31N5O2/c1-22(2)9-10-24-12-14(11-18(24)25)19(26)23(3)13-17-15-7-5-4-6-8-16(15)20-21-17/h14H,4-13H2,1-3H3,(H,20,21)
• InChIKey: LTKLHVYOUFRGIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-[2-(dimethylamino)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-[2-(dimethylamino)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4019692
• LogD (pH = 7.4): -0.6465447
• Log P: 0.4528183
• 摩尔折射率: 102.7677 cm^3
• 极化性: 38.94166 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.48
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6