N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4-methylpent-3-en-1-yl)pyrrolidin-3-yl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 859663
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: n1c(C(=O)N[C@H]2C[C@H](N(C2)CCC=C(C)C)C(=O)NCC)ccc(=O)n1C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CCC=C(C)C)NC(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C19H29N5O3/c1-5-20-19(27)16-11-14(12-24(16)10-6-7-13(2)3)21-18(26)15-8-9-17(25)23(4)22-15/h7-9,14,16H,5-6,10-12H2,1-4H3,(H,20,27)(H,21,26)/t14-,16-/m0/s1
• InChIKey: CJKLATJMIPPAKI-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4-methylpent-3-en-1-yl)pyrrolidin-3-yl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4-methylpent-3-en-1-yl)pyrrolidin-3-yl]-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(4-methylpent-3-en-1-yl)pyrrolidin-3-yl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.155593
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5803053
• LogD (pH = 7.4): 0.04515645
• Log P: 0.38334075
• 摩尔折射率: 105.6042 cm^3
• 极化性: 39.688385 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.48
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7