N-ethyl-1-({4-[(6-methylpyridazin-3-yl)carbamoyl]phenyl}methyl)pyrrolidine-3-carboxamide

• ChemBase编号: 520069
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(=O)(Nc1nnc(cc1)C)c1ccc(CN2CC(C(=O)NCC)CC2)cc1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1ccc(cc1)C(=O)Nc1ccc(nn1)C
• InChI: InChI=1S/C20H25N5O2/c1-3-21-19(26)17-10-11-25(13-17)12-15-5-7-16(8-6-15)20(27)22-18-9-4-14(2)23-24-18/h4-9,17H,3,10-13H2,1-2H3,(H,21,26)(H,22,24,27)
• InChIKey: WADPLUQTKWWGDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-({4-[(6-methylpyridazin-3-yl)carbamoyl]phenyl}methyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-({4-[(6-methylpyridazin-3-yl)carbamoyl]phenyl}methyl)pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-(4-{[(6-methylpyridazin-3-yl)amino]carbonyl}benzyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.169027
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.036271
• LogD (pH = 7.4): -0.38612604
• Log P: 1.0929036
• 摩尔折射率: 107.84 cm^3
• 极化性: 39.658577 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.9
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6